3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-methylphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-(3-carboxypropanamido)propanoic acid

• ChemBase ID: 105085
• Molecular Formular: C40H55N7O11S
• Molecular Mass: 841.97
• Monoisotopic Mass: 841.36802662
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(C)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O)C(=O)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(=O)O)CC(=O)O)Cc1ccccc1)Cc1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C40H55N7O11S/c1-23(2)18-28(38(56)45-27(36(41)54)16-17-59-4)44-33(49)22-42-37(55)29(20-26-12-10-24(3)11-13-26)46-39(57)30(19-25-8-6-5-7-9-25)47-40(58)31(21-35(52)53)43-32(48)14-15-34(50)51/h5-13,23,27-31H,14-22H2,1-4H3,(H2,41,54)(H,42,55)(H,43,48)(H,44,49)(H,45,56)(H,46,57)(H,47,58)(H,50,51)(H,52,53)
• InChIKey: UGXWLDUHYDFTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-methylphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-(3-carboxypropanamido)propanoic acid
• IUPAC Traditional name: 3-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-(4-methylphenyl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]-3-(3-carboxypropanamido)propanoic acid
• Synonyms: Senktide; Succinyl-Asp-Phe-(N-Me)-Phe-Gly-Leu-Met-NH₂; (SUCCINYL-ASP6,N-Me-PHE8)-SUBSTANCE P, FRAGMENT 6-11

Database IDs

• CAS Number: 106128-89-6
• PubChem SID: 162091857
• PubChem CID: 44134950

CALCULATED PROPERTIES

• Acid pKa: 3.6004515
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): -3.0518377
• LogD (pH = 7.4): -6.279663
• Log P: 0.09649694
• Molar Refractivity: 215.7266 cm^3
• Polarizability: 84.15379 Å^3
• Polar Surface Area: 292.29 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: >97%

DETAILS

MP Biomedicals - 02158729

Purity: >97%
Highly specific neurokinin NK₃ receptor agonist.

REFERENCES

• Laufer, R., et al., J. Biol. Chem. , 261 : 10257, (1986).