(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methyl-1H-imidazol-5-yl)propanamide

• ChemBase ID: 126192
• Molecular Formular: C32H41N5O4
• Molecular Mass: 559.69904
• Monoisotopic Mass: 559.31585482
• SMILES: CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](Cc1ccc(cc1)OC)NC(=O)[C@H](Cc1cncn1C)N)c1ccccc1
• Canonical SMILES: CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](Cc1ccc(cc1)OC)NC(=O)[C@H](Cc1cncn1C)N)c1ccccc1
• InChI: InChI=1S/C32H41N5O4/c1-4-8-29(38)32(24-9-6-5-7-10-24)15-17-37(18-16-32)31(40)28(19-23-11-13-26(41-3)14-12-23)35-30(39)27(33)20-25-21-34-22-36(25)2/h5-7,9-14,21-22,27-28H,4,8,15-20,33H2,1-3H3,(H,35,39)/t27-,28+/m0/s1
• InChIKey: GULVVTHHUIIMRL-WUFINQPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methyl-1H-imidazol-5-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(3-methylimidazol-4-yl)propanamide
• Synonyms: BMS-470,539

Database IDs

• CAS Number: 457893-92-4
• PubChem SID: 162220533
• PubChem CID: 9915813
• Chemspider ID: 26232155
• Wikipedia Title: BMS-470,539

CALCULATED PROPERTIES

• Acid pKa: 12.313256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.18644603
• LogD (pH = 7.4): 2.2100358
• Log P: 2.7143254
• Molar Refractivity: 158.7078 cm^3
• Polarizability: 61.517475 Å^3
• Polar Surface Area: 119.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: S.C.
• Bioavailability: 100% (with S.C. administration)
• Half Life: 1.7 hours
• Legal Status: Non-regulated