3-amino-3-{[1-({1-[(1-{[({1-[(1-carbamoylpentyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}propanoic acid

• ChemBase ID: 104063
• Molecular Formular: C35H56N8O10
• Molecular Mass: 748.86674
• Monoisotopic Mass: 748.41194003
• SMILES: CCCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)N
• Canonical SMILES: CCCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(=O)O)N)CO)CC(C)C
• InChI: InChI=1S/C35H56N8O10/c1-6-7-13-23(30(37)48)40-32(50)24(14-19(2)3)39-27(45)17-38-35(53)29(20(4)5)43-33(51)25(15-21-11-9-8-10-12-21)41-34(52)26(18-44)42-31(49)22(36)16-28(46)47/h8-12,19-20,22-26,29,44H,6-7,13-18,36H2,1-5H3,(H2,37,48)(H,38,53)(H,39,45)(H,40,50)(H,41,52)(H,42,49)(H,43,51)(H,46,47)
• InChIKey: UYMRFLAHRMRHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-{[1-({1-[(1-{[({1-[(1-carbamoylpentyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-amino-3-{[1-({1-[(1-{[({1-[(1-carbamoylpentyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}propanoic acid
• Synonyms: NK-2 receptor agonist; [Nle10]-NEUROKININ A (4-10)

Database IDs

• PubChem SID: 162105844
• PubChem CID: 44134847

CALCULATED PROPERTIES

• Acid pKa: 3.37129
• H Acceptors: 11
• H Donor: 10
• LogD (pH = 5.5): -3.9164174
• LogD (pH = 7.4): -3.9700475
• Log P: -3.916258
• Molar Refractivity: 190.2033 cm^3
• Polarizability: 75.05625 Å^3
• Polar Surface Area: 301.24 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02154455

(NK-2 receptor agonist) H2N-Asp-Ser-Phe-Val-Gly- Leu-Nle-NH2

REFERENCES

• Drapeau, G., et al., Neuropeptides, 10: 43 (1987).
• Quirion, R., et al., Regulatory Peptides, 22: 18 (1988).