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

• ChemBase ID: 212151
• Molecular Formular: C26H38N4O7
• Molecular Mass: 518.60252
• Monoisotopic Mass: 518.27404958
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H38N4O7/c1-26(2,3)37-25(36)30-19(13-16-7-5-4-6-8-16)23(33)28-15-17-9-11-18(12-10-17)22(32)29-20(24(34)35)14-21(27)31/h4-8,17-20H,9-15H2,1-3H3,(H2,27,31)(H,28,33)(H,29,32)(H,30,36)(H,34,35)/t17-,18-,19-,20-/m0/s1
• InChIKey: HMHBYTHXWJFQDH-MUGJNUQGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268061
• PubChem CID: 16404286

CALCULATED PROPERTIES

• Acid pKa: 3.881571
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.2852923
• LogD (pH = 7.4): -1.8848298
• Log P: 1.3382002
• Molar Refractivity: 133.8481 cm^3
• Polarizability: 52.575546 Å^3
• Polar Surface Area: 176.92 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds