2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-3-phenylpropanamido)-3-(1H-imidazol-4-yl)propanamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide

• ChemBase ID: 105084
• Molecular Formular: C44H57N9O7S
• Molecular Mass: 856.04448
• Monoisotopic Mass: 855.41016621
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)O)N)CC(C)C
• InChI: InChI=1S/C44H57N9O7S/c1-27(2)20-35(41(57)49-34(39(46)55)18-19-61-3)51-44(60)38(24-31-25-47-26-48-31)53-43(59)37(23-29-12-8-5-9-13-29)52-42(58)36(22-28-10-6-4-7-11-28)50-40(56)33(45)21-30-14-16-32(54)17-15-30/h4-17,25-27,33-38,54H,18-24,45H2,1-3H3,(H2,46,55)(H,47,48)(H,49,57)(H,50,56)(H,51,60)(H,52,58)(H,53,59)
• InChIKey: HRXHWXLZLHVUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-3-phenylpropanamido)-3-(1H-imidazol-4-yl)propanamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
• IUPAC Traditional name: 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-3-phenylpropanamido)-3-(1H-imidazol-4-yl)propanamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
• Synonyms: Tyr-D-Phe-Phe-D-His-Leu-Met-NH₂; (TYR6,D-PHE7,D-HIS9)-SUBSTANCE P, FRAGMENT 6-11; Sendide

Database IDs

• PubChem SID: 162105875
• PubChem CID: 22597545

CALCULATED PROPERTIES

• Acid pKa: 9.5085
• H Acceptors: 9
• H Donor: 9
• LogD (pH = 5.5): -0.8841718
• LogD (pH = 7.4): 1.518653
• Log P: 1.9283341
• Molar Refractivity: 232.4027 cm^3
• Polarizability: 90.75738 Å^3
• Polar Surface Area: 263.52 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: >97%

DETAILS

MP Biomedicals - 02158728

Purity: >97%
Neurokinin NK₁ receptor antagonist.

REFERENCES

• Sakurada, T., et al., Brain Res. , 593 : 319, (1992).