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

• ChemBase ID: 104064
• Molecular Formular: C56H81N13O14S2
• Molecular Mass: 1224.45104
• Monoisotopic Mass: 1223.54673634
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)N(C)C(=O)C(CC(=O)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCSC)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)C(C)C)Cc1ccccc1)Cc1ccccc1)C)CC(=O)O)Cc1nc[nH]c1)NC(=O)C(CC(=O)O)N
• InChI: InChI=1S/C56H81N13O14S2/c1-31(2)22-39(51(78)63-37(48(58)75)18-20-84-6)62-44(70)29-60-55(82)47(32(3)4)68-53(80)40(23-33-14-10-8-11-15-33)66-54(81)43(24-34-16-12-9-13-17-34)69(5)56(83)42(27-46(73)74)67-52(79)41(25-35-28-59-30-61-35)65-50(77)38(19-21-85-7)64-49(76)36(57)26-45(71)72/h8-17,28,30-32,36-43,47H,18-27,29,57H2,1-7H3,(H2,58,75)(H,59,61)(H,60,82)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,81)(H,67,79)(H,68,80)(H,71,72)(H,73,74)
• InChIKey: LDPBJVGNXLSXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-({1-[(1-{[1-({1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-phenylethyl}(methyl)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-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-phenylethyl}(methyl)carbamoyl)-2-carboxyethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)propanoic acid
• Synonyms: [Me-Phe7]-NEUROKININ B

Database IDs

• PubChem SID: 162105855
• PubChem CID: 44134848

CALCULATED PROPERTIES

• Acid pKa: 3.201539
• H Acceptors: 16
• H Donor: 13
• LogD (pH = 5.5): -6.190142
• LogD (pH = 7.4): -7.052123
• Log P: -5.902024
• Molar Refractivity: 313.5503 cm^3
• Polarizability: 122.868965 Å^3
• Polar Surface Area: 425.5 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02154456

H2N-Asp-Met-His-Asp-Phe-Phe- Me-Phe-Gly-Leu-Met-NH2

REFERENCES

• Drapeau, G., et al., (1987), Neuropeptides, 10, 43