3-amino-3-{[1-({1-[(1-{[1-({1-[2-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}carbamoyl)-2-phenylethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid

• ChemBase ID: 104065
• Molecular Formular: C55H77N13O14S2
• Molecular Mass: 1208.40858
• Monoisotopic Mass: 1207.51543621
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCSC)NC(=O)C(N)CC(=O)O)C(=O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CC(=O)O)Cc1nc[nH]c1)NC(=O)C(CC(=O)O)N
• InChI: InChI=1S/C55H77N13O14S2/c1-31(2)22-38(50(77)62-36(47(57)74)17-20-83-3)61-44(69)29-59-54(81)43-16-11-19-68(43)55(82)42(24-33-14-9-6-10-15-33)67-51(78)39(23-32-12-7-5-8-13-32)64-53(80)41(27-46(72)73)66-52(79)40(25-34-28-58-30-60-34)65-49(76)37(18-21-84-4)63-48(75)35(56)26-45(70)71/h5-10,12-15,28,30-31,35-43H,11,16-27,29,56H2,1-4H3,(H2,57,74)(H,58,60)(H,59,81)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,76)(H,66,79)(H,67,78)(H,70,71)(H,72,73)
• InChIKey: TTWKWWRHWRUGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-{[1-({1-[(1-{[1-({1-[2-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}carbamoyl)-2-phenylethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-amino-3-{[1-({1-[(1-{[1-({1-[2-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl}carbamoyl)-2-phenylethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid
• Synonyms: NK-3 receptor agonist; [Pro7]-NEUROKININ B

Database IDs

• PubChem SID: 162105845
• PubChem CID: 14311709

CALCULATED PROPERTIES

• Acid pKa: 3.1828825
• H Acceptors: 16
• H Donor: 13
• LogD (pH = 5.5): -7.052238
• LogD (pH = 7.4): -7.901992
• Log P: -6.763798
• Molar Refractivity: 307.3471 cm^3
• Polarizability: 120.326454 Å^3
• Polar Surface Area: 425.5 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02154457

(NK-3 receptor agonist) H2N-Asp-Met-His-Asp-Phe-Phe-Pro-Gly-Leu-Met-NH2

REFERENCES

• Lavielle, S., et al., Reg. Pep., 22: 108 (1988).