78362-34-2(freebase)|Copeptin trifluoroacetate human|H-Ala-Ser-Asp-Arg-Ser-Asn-Ala...

78362-34-2(freebase) molecular structure

2D 3D Down Zoom

(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-carboxypropanamido]acetyl}pyrrolidin-2-yl]formamido}propanamido]acetamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]propanamido]acetamido}propanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-[(2S)-2-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid; trifluoroacetic acid: ChemBase ID: 154831; Molecular Formular: C179H280F3N49O60; Molecular Mass: 4135.4260096; Monoisotopic Mass: 4133.03172207
SMILES and InChIs

SMILES:
C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)O.C(=O)(C(F)(F)F)O
Canonical SMILES:
OC(=O)C(F)(F)F.OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C)CC(=O)O)CCC(=O)N)C)CCC(=O)O)Cc1ccccc1)CCC(=O)O)C)C)CC(C)C)CCC(=O)N)C(C)C)CC(C)C)CCCNC(=N)N)CC(C)C)CC(C)C)CC(C)C)C)C)CC(=O)O)CC(C)C)CCC(=O)N)[C@H](O)C)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CO)CC(=O)O)CCCNC(=N)N
InChI:
InChI=1S/C177H279N49O58.C2HF3O2/c1-81(2)64-107(152(260)194-89(16)141(249)190-77-131(236)193-95(22)171(279)223-60-30-40-123(223)166(274)205-106(51-56-134(240)241)174(282)226-63-32-41-124(226)167(275)215-113(70-97-34-25-24-26-35-97)159(267)204-105(50-55-133(238)239)173(281)224-61-31-39-122(224)165(273)198-93(20)144(252)203-104(49-54-128(181)233)172(280)225-62-33-42-125(225)168(276)216-116(74-136(244)245)154(262)195-92(19)145(253)217-118(175(283)284)71-98-43-45-99(230)46-44-98)207-150(258)102(47-52-126(179)231)201-169(277)138(87(13)14)220-161(269)112(69-86(11)12)209-148(256)100(36-27-57-187-176(183)184)199-155(263)109(66-83(5)6)210-157(265)111(68-85(9)10)211-156(264)108(65-82(3)4)206-143(251)91(18)192-130(235)76-189-142(250)90(17)197-164(272)121-38-29-59-222(121)132(237)78-191-147(255)115(73-135(242)243)213-158(266)110(67-84(7)8)208-151(259)103(48-53-127(180)232)202-170(278)139(96(23)229)221-146(254)94(21)196-153(261)114(72-129(182)234)212-163(271)120(80-228)219-149(257)101(37-28-58-188-177(185)186)200-160(268)117(75-137(246)247)214-162(270)119(79-227)218-140(248)88(15)178;3-2(4,5)1(6)7/h24-26,34-35,43-46,81-96,100-125,138-139,227-230H,27-33,36-42,47-80,178H2,1-23H3,(H2,179,231)(H2,180,232)(H2,181,233)(H2,182,234)(H,189,250)(H,190,249)(H,191,255)(H,192,235)(H,193,236)(H,194,260)(H,195,262)(H,196,261)(H,197,272)(H,198,273)(H,199,263)(H,200,268)(H,201,277)(H,202,278)(H,203,252)(H,204,267)(H,205,274)(H,206,251)(H,207,258)(H,208,259)(H,209,256)(H,210,265)(H,211,264)(H,212,271)(H,213,266)(H,214,270)(H,215,275)(H,216,276)(H,217,253)(H,218,248)(H,219,257)(H,220,269)(H,221,254)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,283,284)(H4,183,184,187)(H4,185,186,188);(H,6,7)/t88-,89-,90-,91-,92-,93-,94-,95-,96+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,138-,139-;/m0./s1
InChIKey:
PBRJDIQIICROHQ-URAAVIGWSA-N
Cite this record CBID:154831 http://www.chembase.cn/molecule-154831.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-carboxypropanamido]acetyl}pyrrolidin-2-yl]formamido}propanamido]acetamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]propanamido]acetamido}propanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-[(2S)-2-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid; trifluoroacetic acid

IUPAC Traditional name

(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-carboxypropanamido]acetyl}pyrrolidin-2-yl]formamido}propanamido]acetamido}propanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]propanamido]acetamido}propanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-[(2S)-2-{[(1S)-1-{[(2S)-4-carbamoyl-1-[(2S)-2-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-5-oxopentanoic acid; trifluoroacetic acid

Synonyms

H-Ala-Ser-Asp-Arg-Ser-Asn-Ala-Thr-Gln-Leu-Asp-Gly-Pro-Ala-Gly-Ala-Leu-Leu-Leu-Arg-Leu-Val-Gln-Leu-Ala-Gly-Ala-Pro-Glu-Pro-Phe-Glu-Pro-Ala-Gln-Pro-Asp-Ala-Tyr-OH trifluoroacetate

Copeptin trifluoroacetate human

CAS Number

78362-34-2(freebase)

MDL Number

MFCD18782466

PubChem SID

162248969

PubChem CID

71311997

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Sigma Aldrich	C8749
PubChem	71311997

Data Source

Data ID

Price

Sigma Aldrich

C8749

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Data Source	Data ID
PubChem	71311997

CALCULATED PROPERTIES

JChem

Acid pKa	2.7501137	H Acceptors	65
H Donor	54	LogD (pH = 5.5)	-31.882364
LogD (pH = 7.4)	-38.36238	Log P	-25.743866
Molar Refractivity	1006.3023 cm³	Polarizability	386.0075 Å³
Polar Surface Area	1688.75 Å²	Rotatable Bonds	124
Lipinski's Rule of Five	false

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)

Solubility

H2O: >1 mg/mL

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Apperance

white to off-white powder

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MSDS Link

Download

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German water hazard class

3	Show data source Sigma Aldrich - C8749

Storage Temperature

-20°C

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Purity

≥95% (HPLC)

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Empirical Formula (Hill Notation)

C177H279N49O58 · xC2HF3O2

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DETAILS

Sigma Aldrich

Sigma Aldrich - C8749

Biochem/physiol Actions
Copeptin, the C-terminal part of the vasopressin prohormone is a stable and sensitive surrogate marker for AVP release. Copeptin, a 39-amino acid glycopeptide that comprises the C-terminal part of the Arginine vasopressin (AVP) precursor (CT-proAVP), is cosynthesized with AVP. AVP is a primary secretagogue of the hypothalamo-pituitary-adrenal axis, a key hormone for maintaining fluid balance and vascular tone, and is a marker of acute endogenous stress. However, it has a short half-life and measurement of mature AVP is difficult and subject to errors. Copeptin in contrast is stable and easily measured.

REFERENCES

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PATENTS

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Part I: Carbon
- I.1: Carbon-Carbon Bonds
- I.1.1 Alkanes
- Primary carbon
- Secondary carbon
- Tertiary carbon
- Quaternary carbon
- I.1.2 C-C double and Triple Bonds
- Alkene
- Alkyne
- Allene
- I.2: One Carbon-Hetero Bond
- I.2.1 Alkyl Halogenides
- Alkylchloride
- Alkylfluoride
- Alkylbromide
- Alkyliodide
- I.2.2 Alcohols and Ethers
- Alcohol
- Primary alcohol
- Secondary alcohol
- Tertiary alcohol
- Dialkylether
- Dialkylthioether
- Alkylarylether
- Diarylether
- Alkylarylthioether
- Diarylthioether
- Oxonium
- I.2.3 Amines
- Amine
- Primary aliphatic amine
- Secondary aliphatic amine
- Tertiary aliphatic amine
- Quaternary aliphatic ammonium
- Primary aromatic amine
- Secondary aromatic amine
- Tertiary aromatic amine
- Quaternary aromatic ammonium
- Secondary mixed amine
- Tertiary mixed amine
- Quaternary mixed ammonium
- Ammonium
- I.2.4 Others
- Alkylthiol
- Dialkylthioether
- Alkylarylthioether
- Disulfide
- 1,2-Aminoalcohol
- 1,2-Diol
- 1,1-Diol
- Hydroperoxide
- Peroxo
- Organolithium compounds
- Organomagnesium compounds
- Organometallic compounds
- I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
- I.3.1 Double Bond to Hetero
- Aldehyde
- Ketone
- Thioaldehyde
- Thioketone
- Imine
- Immonium
- Oxime
- Oximether
- I.3.2. Two Single Bonds to Hetero
- Acetal
- Hemiacetal
- Aminal
- Hemiaminal
- Thioacetal
- Thiohemiacetal
- Halogen acetal like
- Acetal like
- Halogenmethylen ester and similar
- NOS methylen ester and similar
- Hetero methylen ester and similar
- Cyanhydrine
- I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
- Chloroalkene
- Fluoroalkene
- Bromoalkene
- Iodoalkene
- Enol
- Endiol
- Enolether
- Enolester
- Enamine
- Thioenol
- Thioenolether
- I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
- Acylchloride
- Acylfluoride
- Acylbromide
- Acyliodide
- Acylhalide
- Carboxylic acid
- Carboxylic ester
- Lactone
- Carboxylic anhydride
- Carboxylic acid derivative
- Carbothioic acid
- Carbothioic S ester
- Carbothioic S lactone
- Carbothioic O ester
- Carbothioic O lactone
- Carbothioic halide
- Carbodithioic acid
- Carbodithioic ester
- Carbodithiolactone
- Amide
- Primary amide
- Secondary amide
- Tertiary amide
- Lactam
- Alkyl imide
- N hetero imide
- Imide acidic
- Thioamide
- Thiolactam
- Oximester
- Amidine
- Hydroxamic acid
- Hydroxamic acid ester
- Imidoacid
- Imidoacid cyclic
- Imidoester
- Imidolactone
- Imidothioacid
- Imidothioacid cyclic
- Imidothioester
- Imidothiolactone
- Amidine
- Imidolactam
- Imidoylhalide
- Imidoylhalide cyclic
- Amidrazone
- Alpha aminoacid
- Alpha hydroxyacid
- Peptide middle
- Peptide C term
- Peptide N term
- Carboxylic orthoester
- Ketene
- Ketenacetal
- Nitrile
- Isonitrile
- Vinylogous carbonyl or carboxyl derivative
- Vinylogous acid
- Vinylogous ester
- Vinylogous amide
- Vinylogous halide
- I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
- Carbonic acid dieester
- Carbonic acid esterhalide
- Carbonic acid monoester
- Carbonic acid derivatives
- Thiocarbonic acid dieester
- Thiocarbonic acid esterhalide
- Thiocarbonic acid monoester
- Urea
- Thiourea
- Isourea
- Isothiourea
- Guanidine
- Carbaminic acid
- Urethan(Carbamate ester)
- Biuret
- Semicarbazide
- Carbazide
- Semicarbazone
- Carbazone
- Thiosemicarbazide
- Thiocarbazide
- Thiosemicarbazone
- Thiocarbazone
- Isocyanate
- Cyanate
- Isothiocyanate
- Thiocyanate
- Carbodiimide
- Orthocarbonic derivatives
- I.6 Aromatics
- Phenol
- 1,2-Diphenol
- Arylchloride
- Arylfluoride
- Arylbromide
- Aryliodide
- Arylthiol
- Iminoarene
- Oxoarene
- Thioarene
- Hetero N basic H
- Hetero N basic no H
- Hetero N nonbasic
- Hetero O
- Hetero S
- Heteroaromatic
Part II: N, S, P, Si, B
- II.1 Nitrogen
- Nitrite
- Thionitrite
- Nitrate
- Nitro
- Nitroso
- Azide
- Acylazide
- Diazo
- Diazonium
- Nitrosamine
- Nitrosamide
- N-Oxide
- Hydrazine
- Hydrazone
- Hydroxylamine
- II.2 Sulfur
- Sulfon
- Sulfoxide
- Sulfonium
- Sulfuric acid
- Sulfuric monoester
- Sulfuric diester
- Sulfuric monoamide
- Sulfuric diamide
- Sulfuric esteramide
- Sulfuric derivative
- Sulfonic acid
- Sulfonamide
- Sulfonic ester
- Sulfonic halide
- Sulfonic derivative
- Sulfinic acid
- Sulfinic amide
- Sulfinic ester
- Sulfinic halide
- Sulfinic derivative
- Sulfenic acid
- Sulfenic amide
- Sulfenic ester
- Sulfenic halide
- Sulfenic derivative
- II.3 Phosphorous
- Phosphine
- Phosphine oxide
- Phosphonium
- Phosphorylen
- Phosphonic acid
- Phosphonic monoester
- Phosphonic diester
- Phosphonic monoamide
- Phosphonic diamide
- Phosphonic esteramide
- Phosphonic acid derivative
- Phosphoric acid
- Phosphoric monoester
- Phosphoric diester
- Phosphoric triester
- Phosphoric monoamide
- Phosphoric diamide
- Phosphoric triamide
- Phosphoric monoestermonoamide
- Phosphoric diestermonoamide
- Phosphoric monoesterdiamide
- Phosphoric acid derivative
- Phosphinic acid
- Phosphinic ester
- Phosphinic amide
- Phosphinic acid derivative
- Phosphonous acid
- Phosphonous monoester
- Phosphonous diester
- Phosphonous monoamide
- Phosphonous diamide
- Phosphonous esteramide
- Phosphonous derivatives
- Phosphinous acid
- Phosphinous ester
- Phosphinous amide
- Phosphinous derivatives
- II.4 Silicon
- Quart silane
- Non-quart silane
- Silylmonohalide
- Het trialkylsilane
- Dihet dialkylsilane
- Trihet alkylsilane
- Silicic acid derivative
- II.5 Boron
- Trialkylborane
- Boric acid derivatives
- Boronic acid derivative
- Borohydride
- Quaternary boron
Part III: Some Special Patterns
- III.1 Chains
- III.2 Rings
- Aromatic
- Heterocyclic
- Epoxide
- NH aziridine
- Spiro
- Annelated rings
- Bridged rings
- III.3 Sugars and Nucleosides/Nucleotides, Steroids
- Sugar pattern 1
- Sugar pattern 2
- Sugar pattern combi
- Sugar pattern 2 reducing
- Sugar pattern 2 alpha
- Sugar pattern 2 beta
- III.4 Everything else...
- Conjugated double bond
- Conjugated tripple bond
- Cis double bond
- Trans double bond
- Mixed anhydrides
- Halogen on hetero
- Halogen multi subst
- Trifluoromethyl
- C ONS bond
- Charged
- Anion
- Kation
- Salt
- 1,3-Tautomerizable
- 1,5-Tautomerizable
- Rotatable bond
- Michael acceptor
- Dicarbodiazene
- CH-acidic
- CH-acidic strong
- Chiral center specified

SMILES and InChIs

Cite this record

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

DATA SOURCES

DATA SOURCES

CALCULATED PROPERTIES

CALCULATED PROPERTIES

PROPERTIES

PROPERTIES

DETAILS

DETAILS

REFERENCES

REFERENCES

PATENTS

PATENTS

INTERNET

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