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

• ChemBase ID: 213658
• Molecular Formular: C30H39N3O6
• Molecular Mass: 537.64716
• Monoisotopic Mass: 537.28388598
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)CC1)[C@@H](C(=O)O)c1ccccc1
• 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](c1ccccc1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C30H39N3O6/c1-30(2,3)39-29(38)32-24(18-20-10-6-4-7-11-20)27(35)31-19-21-14-16-23(17-15-21)26(34)33-25(28(36)37)22-12-8-5-9-13-22/h4-13,21,23-25H,14-19H2,1-3H3,(H,31,35)(H,32,38)(H,33,34)(H,36,37)/t21-,23-,24-,25+/m0/s1
• InChIKey: QMOCMIMHTHCRRA-BELIEFIBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269568
• PubChem CID: 16405165

CALCULATED PROPERTIES

• Acid pKa: 3.9648738
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.6113715
• LogD (pH = 7.4): 0.9757413
• Log P: 4.1546197
• Molar Refractivity: 145.8545 cm^3
• Polarizability: 57.188923 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds