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

• ChemBase ID: 211737
• Molecular Formular: C26H39N3O6S
• Molecular Mass: 521.66936
• Monoisotopic Mass: 521.25595698
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: CSCC[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
• InChI: InChI=1S/C26H39N3O6S/c1-26(2,3)35-25(34)28-20(14-15-36-4)23(31)27-16-17-10-12-19(13-11-17)22(30)29-21(24(32)33)18-8-6-5-7-9-18/h5-9,17,19-21H,10-16H2,1-4H3,(H,27,31)(H,28,34)(H,29,30)(H,32,33)/t17-,19-,20-,21+/m0/s1
• InChIKey: JVFDMOLZECZGAS-ZIBCJSCZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267647
• PubChem CID: 16404044

CALCULATED PROPERTIES

• Acid pKa: 3.9648738
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6064734
• LogD (pH = 7.4): -0.029156659
• Log P: 3.1497219
• Molar Refractivity: 138.3242 cm^3
• Polarizability: 54.369583 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