(2S)-3-phenyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]methyl}cyclohexyl]formamido}propanoic acid

• ChemBase ID: 215246
• Molecular Formular: C31H41N3O6
• Molecular Mass: 551.67374
• Monoisotopic Mass: 551.29953605
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H41N3O6/c1-31(2,3)40-30(39)34-25(18-21-10-6-4-7-11-21)28(36)32-20-23-14-16-24(17-15-23)27(35)33-26(29(37)38)19-22-12-8-5-9-13-22/h4-13,23-26H,14-20H2,1-3H3,(H,32,36)(H,33,35)(H,34,39)(H,37,38)/t23-,24-,25-,26-/m0/s1
• InChIKey: ZYBXFVWSQYBVRU-CQJMVLFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]methyl}cyclohexyl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido]methyl}cyclohexyl]formamido}propanoic acid

Database IDs

• PubChem SID: 164271156
• PubChem CID: 16405860

CALCULATED PROPERTIES

• Acid pKa: 4.1130075
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.041928
• LogD (pH = 7.4): 1.3525522
• Log P: 4.443281
• Molar Refractivity: 150.6095 cm^3
• Polarizability: 59.03026 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds