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

• ChemBase ID: 213620
• Molecular Formular: C27H40N4O7
• Molecular Mass: 532.6291
• Monoisotopic Mass: 532.28969964
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: NC(=O)CC[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/C27H40N4O7/c1-27(2,3)38-26(37)31-21(15-17-7-5-4-6-8-17)24(34)29-16-18-9-11-19(12-10-18)23(33)30-20(25(35)36)13-14-22(28)32/h4-8,18-21H,9-16H2,1-3H3,(H2,28,32)(H,29,34)(H,30,33)(H,31,37)(H,35,36)/t18-,19-,20-,21-/m0/s1
• InChIKey: KUJSSIGKZQTEHC-TUFLPTIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269530
• PubChem CID: 16405143

CALCULATED PROPERTIES

• Acid pKa: 3.949251
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.06854264
• LogD (pH = 7.4): -1.5606209
• Log P: 1.6268613
• Molar Refractivity: 138.6031 cm^3
• Polarizability: 54.406406 Å^3
• Polar Surface Area: 176.92 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds