1264776-05-7|RVG-9R peptide|(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-...

2D 3D Down Zoom

(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-{2-[2-(2-{2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-6-amino-2-{2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S,3R)-2-(2-{[(2R)-1-[(2S)-2-{[(2R)-1-[(2R)-2-[(2R)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2S,3S)-2-[(2R,3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]acetamido}hexanamido]-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]acetamido}acetamido)acetamido]acetamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid: ChemBase ID: 313134; Molecular Formular: C201H334N82O55S2; Molecular Mass: 4843.44906; Monoisotopic Mass: 4840.5300752
SMILES and InChIs

SMILES:
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)N1[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2[C@@H](C(=O)N[C@H](C(=O)N3[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N4[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)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=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)O)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CC(=O)N)CO)C)CCCNC(=N)N)CCCCN)CCCNC(=N)N)CO)CC(=O)N)[C@H](O)C)Cc5ccccc5)[C@H](C)CC)CC(=O)O)CS)CCC4)[C@H](O)C)CCC3)CCCNC(=N)N)CCC2)CC(=O)N)CCC(=O)O)CCC1)CCSC)Cc1c[nH]c2c1cccc2)[C@@H](C)CC)[C@@H](O)C)Cc1ccc(O)cc1
Canonical SMILES:
NCCCC[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)NCC(=O)NCC(=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)O)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CC(=O)N)CO)C)CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](NC(=O)[C@@H]([C@@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]([C@@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)O)N)CCSC)CCC(=O)O)CC(=O)N)CCCNC(=N)N)CS)CC(=O)O)Cc1ccccc1)CC(=O)N)CO)CCCNC(=N)N
InChI:
InChI=1S/C201H334N82O55S2/c1-10-98(3)150(276-173(321)130(87-149(301)302)267-176(324)134(97-339)274-180(328)138-55-34-79-283(138)188(336)154(103(8)288)275-147(298)94-249-177(325)135-52-31-76-280(135)185(333)123(50-29-74-241-200(227)228)264-179(327)137-54-33-78-282(137)187(335)131(86-141(206)292)271-169(317)122(60-61-148(299)300)262-178(326)136-53-32-77-281(136)186(334)124(62-80-340-9)263-170(318)127(83-106-88-243-110-38-16-15-37-108(106)110)269-182(330)151(99(4)11-2)277-184(332)153(102(7)287)278-156(304)109(203)81-105-56-58-107(289)59-57-105)181(329)268-126(82-104-35-13-12-14-36-104)172(320)279-152(101(6)286)183(331)270-129(85-140(205)291)171(319)273-133(96-285)174(322)253-111(40-19-64-231-190(207)208)157(305)248-93-146(297)251-112(39-17-18-63-202)160(308)254-114(42-21-66-233-192(211)212)159(307)250-100(5)155(303)272-132(95-284)175(323)266-128(84-139(204)290)158(306)247-91-144(295)245-89-142(293)244-90-143(294)246-92-145(296)252-113(41-20-65-232-191(209)210)161(309)255-115(43-22-67-234-193(213)214)162(310)256-116(44-23-68-235-194(215)216)163(311)257-117(45-24-69-236-195(217)218)164(312)258-118(46-25-70-237-196(219)220)165(313)259-119(47-26-71-238-197(221)222)166(314)260-120(48-27-72-239-198(223)224)167(315)261-121(49-28-73-240-199(225)226)168(316)265-125(189(337)338)51-30-75-242-201(229)230/h12-16,35-38,56-59,88,98-103,109,111-138,150-154,243,284-289,339H,10-11,17-34,39-55,60-87,89-97,202-203H2,1-9H3,(H2,204,290)(H2,205,291)(H2,206,292)(H,244,293)(H,245,295)(H,246,294)(H,247,306)(H,248,305)(H,249,325)(H,250,307)(H,251,297)(H,252,296)(H,253,322)(H,254,308)(H,255,309)(H,256,310)(H,257,311)(H,258,312)(H,259,313)(H,260,314)(H,261,315)(H,262,326)(H,263,318)(H,264,327)(H,265,316)(H,266,323)(H,267,324)(H,268,329)(H,269,330)(H,270,331)(H,271,317)(H,272,303)(H,273,319)(H,274,328)(H,275,298)(H,276,321)(H,277,332)(H,278,304)(H,279,320)(H,299,300)(H,301,302)(H,337,338)(H4,207,208,231)(H4,209,210,232)(H4,211,212,233)(H4,213,214,234)(H4,215,216,235)(H4,217,218,236)(H4,219,220,237)(H4,221,222,238)(H4,223,224,239)(H4,225,226,240)(H4,227,228,241)(H4,229,230,242)/t98-,99+,100+,101-,102+,103-,109+,111+,112-,113-,114-,115-,116-,117+,118-,119-,120-,121-,122-,123+,124-,125+,126-,127-,128+,129-,130+,131-,132-,133-,134-,135-,136-,137-,138-,150-,151+,152+,153-,154+/m1/s1
InChIKey:
DBGVIKDHBPWMLR-FCVXXAGSSA-N
Cite this record CBID:313134 http://www.chembase.cn/molecule-313134.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-{2-[2-(2-{2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-6-amino-2-{2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S,3R)-2-(2-{[(2R)-1-[(2S)-2-{[(2R)-1-[(2R)-2-[(2R)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2S,3S)-2-[(2R,3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]acetamido}hexanamido]-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]acetamido}acetamido)acetamido]acetamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid

IUPAC Traditional name

(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-{2-[2-(2-{2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-6-amino-2-{2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S,3R)-2-[(2R)-2-[(2R,3R)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S,3R)-2-(2-{[(2R)-1-[(2S)-2-{[(2R)-1-[(2R)-2-[(2R)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2S,3S)-2-[(2R,3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]acetamido}hexanamido]-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]acetamido}acetamido)acetamido]acetamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid

Synonyms

RVG-9R peptide

CAS Number

1264776-05-7

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Selleck Chemicals	S7348

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Data ID

Price

Selleck Chemicals

S7348

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Data Source

Data ID

CALCULATED PROPERTIES

JChem

H Acceptors	93	H Donor	88
LogD (pH = 5.5)	-55.937275	LogD (pH = 7.4)	-55.91094
Log P	-36.613945	Molar Refractivity	1334.9142 cm³
Polarizability	469.62656 Å³	Polar Surface Area	2302.02 Å²
Rotatable Bonds	159	Lipinski's Rule of Five	false

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)

Target

Cell Penetrating Peptide

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Salt Data

Free Base

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DETAILS

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

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

DATA SOURCES

DATA SOURCES

CALCULATED PROPERTIES

CALCULATED PROPERTIES

PROPERTIES

PROPERTIES

DETAILS

DETAILS

REFERENCES

REFERENCES

PATENTS

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INTERNET

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