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

• ChemBase ID: 211204
• Molecular Formular: C27H41N3O6
• Molecular Mass: 503.63094
• Monoisotopic Mass: 503.29953605
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC1)[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H41N3O6/c1-17(2)15-21(29-26(35)36-27(3,4)5)24(32)28-16-18-11-13-20(14-12-18)23(31)30-22(25(33)34)19-9-7-6-8-10-19/h6-10,17-18,20-22H,11-16H2,1-5H3,(H,28,32)(H,29,35)(H,30,31)(H,33,34)/t18-,20-,21-,22+/m0/s1
• InChIKey: LDWLOOALTYTPDA-JKLQHZFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267114
• PubChem CID: 16403724

CALCULATED PROPERTIES

• Acid pKa: 3.9648738
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.2091553
• LogD (pH = 7.4): 0.57352513
• Log P: 3.7524037
• Molar Refractivity: 134.9091 cm^3
• Polarizability: 53.139393 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