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76622-86-1 molecular structure
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4-[(5-amino-1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{[5-amino-1-({2-carbamoyl-1-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)ethyl]carbamoyl}-2-carbamoylethyl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-3-carbamoylpropyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentyl)carbamoyl]-4-[2-(2-{2-[2-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]butanoic acid

ChemBase ID: 133675
Molecular Formular: C141H219N33O41S
Molecular Mass: 3064.50906
Monoisotopic Mass: 3062.57869459
SMILES and InChIs

SMILES:
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)NC(=O)C
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)C)CC(=O)N)CCCCN)C(CC)C)C(CC)C)C)CC(=O)N)CCCCN)Cc1ccccc1)CC(C)C)C(O)C)C(C)C)CC(C)C)C(O)C)CCC(=O)N)CO)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)NC(=O)C)CCSC)CO)CCC(=O)O
InChI:
InChI=1S/C141H219N33O41S/c1-18-74(9)112(136(209)159-90(39-28-31-56-144)121(194)162-99(65-106(146)184)126(199)150-76(11)117(190)165-101(141(214)215)64-85-43-47-87(182)48-44-85)170-137(210)113(75(10)19-2)169-118(191)77(12)151-127(200)100(66-107(147)185)161-120(193)88(37-26-29-54-142)155-130(203)98(62-83-35-24-21-25-36-83)160-128(201)94(59-71(3)4)164-138(211)115(79(14)178)172-135(208)111(73(7)8)168-131(204)95(60-72(5)6)163-134(207)104-40-32-57-174(104)140(213)116(80(15)179)173-124(197)91(49-51-105(145)183)156-132(205)102(69-175)166-122(195)89(38-27-30-55-143)154-123(196)92(50-52-110(188)189)157-133(206)103(70-176)167-139(212)114(78(13)177)171-125(198)93(53-58-216-17)158-129(202)97(61-82-33-22-20-23-34-82)153-109(187)68-148-108(186)67-149-119(192)96(152-81(16)180)63-84-41-45-86(181)46-42-84/h20-25,33-36,41-48,71-80,88-104,111-116,175-179,181-182H,18-19,26-32,37-40,49-70,142-144H2,1-17H3,(H2,145,183)(H2,146,184)(H2,147,185)(H,148,186)(H,149,192)(H,150,199)(H,151,200)(H,152,180)(H,153,187)(H,154,196)(H,155,203)(H,156,205)(H,157,206)(H,158,202)(H,159,209)(H,160,201)(H,161,193)(H,162,194)(H,163,207)(H,164,211)(H,165,190)(H,166,195)(H,167,212)(H,168,204)(H,169,191)(H,170,210)(H,171,198)(H,172,208)(H,173,197)(H,188,189)(H,214,215)
InChIKey:
KBTYRLSAENUDCP-UHFFFAOYSA-N

Cite this record

CBID:133675 http://www.chembase.cn/molecule-133675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(5-amino-1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{[5-amino-1-({2-carbamoyl-1-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)ethyl]carbamoyl}-2-carbamoylethyl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-3-carbamoylpropyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentyl)carbamoyl]-4-[2-(2-{2-[2-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]butanoic acid
IUPAC Traditional name
4-[(5-amino-1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({5-amino-1-[(1-{[1-({1-[(1-{[5-amino-1-({2-carbamoyl-1-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)ethyl]carbamoyl}-2-carbamoylethyl)carbamoyl]pentyl}carbamoyl)-2-phenylethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-3-carbamoylpropyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentyl)carbamoyl]-4-[2-(2-{2-[2-(2-{2-[2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-3-hydroxybutanamido)-3-hydroxypropanamido]butanoic acid
Synonyms
N-Acetyl-β-Endorphin Fragment 1-27 Human
CAS Number
76622-86-1
MDL Number
MFCD00076391
PubChem SID
162227952
PubChem CID
16133237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E0762 external link Add to cart Please log in.
Data Source Data ID
PubChem 16133237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0846958  H Acceptors 44 
H Donor 41  LogD (pH = 5.5) -19.173653 
LogD (pH = 7.4) -18.420185  Log P -17.200224 
Molar Refractivity 773.467 cm3 Polarizability 304.0416 Å3
Polar Surface Area 1200.45 Å2 Rotatable Bonds 100 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E0762 external link
Amino Acid Sequence
Ac-Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-lys-Asn-Ala-Tyr
Other Notes
Predominant form of β-endorphin in the intermediate lobe of the pituitary under normal conditions

REFERENCES

REFERENCES

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PATENTS

PATENTS

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