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55614-10-3 molecular structure
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2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide

ChemBase ID: 103532
Molecular Formular: C63H98N18O14S
Molecular Mass: 1363.62942
Monoisotopic Mass: 1362.72306091
SMILES and InChIs

SMILES:
CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(N)CCCNC(=N)N)C(=O)N
Canonical SMILES:
NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1ccc(cc1)O)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
InChI:
InChI=1S/C63H98N18O14S/c1-36(2)32-45(57(90)74-41(53(68)86)26-31-96-3)73-52(85)35-72-54(87)46(34-38-18-20-39(82)21-19-38)78-58(91)47(33-37-12-5-4-6-13-37)79-56(89)42(22-24-50(66)83)75-55(88)43(23-25-51(67)84)76-59(92)49-17-11-30-81(49)62(95)44(15-7-8-27-64)77-60(93)48-16-10-29-80(48)61(94)40(65)14-9-28-71-63(69)70/h4-6,12-13,18-21,36,40-49,82H,7-11,14-17,22-35,64-65H2,1-3H3,(H2,66,83)(H2,67,84)(H2,68,86)(H,72,87)(H,73,85)(H,74,90)(H,75,88)(H,76,92)(H,77,93)(H,78,91)(H,79,89)(H4,69,70,71)
InChIKey:
MSKLWPIJUANGPO-UHFFFAOYSA-N

Cite this record

CBID:103532 http://www.chembase.cn/molecule-103532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
IUPAC Traditional name
2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
Synonyms
Arg-Pro-Lys-Pro-Gln-Gln-Phe-Tyr-Gly-Leu-Met-NH2
[Tyr8]-SUBSTANCE P
CAS Number
55614-10-3
PubChem SID
162090946
PubChem CID
14345146

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
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Data Source Data ID
PubChem 14345146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.429432  H Acceptors 19 
H Donor 17  LogD (pH = 5.5) -12.854055 
LogD (pH = 7.4) -10.478992  Log P -5.750872 
Molar Refractivity 364.1222 cm3 Polarizability 138.10344 Å3
Polar Surface Area 536.86 Å2 Rotatable Bonds 42 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Fisher, G.H., et al., J. Med. Chem., 19: 325, (1976).
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PATENTS

PATENTS

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INTERNET

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