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

• ChemBase ID: 210613
• Molecular Formular: C28H43N3O6
• Molecular Mass: 517.65752
• Monoisotopic Mass: 517.31518611
• 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)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H43N3O6/c1-6-18(2)23(26(34)35)31-24(32)21-14-12-20(13-15-21)17-29-25(33)22(16-19-10-8-7-9-11-19)30-27(36)37-28(3,4)5/h7-11,18,20-23H,6,12-17H2,1-5H3,(H,29,33)(H,30,36)(H,31,32)(H,34,35)/t18?,20-,21-,22-,23-/m0/s1
• InChIKey: CBWJKXILXQCQBK-BJQXYRRGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266523
• PubChem CID: 16403392

CALCULATED PROPERTIES

• Acid pKa: 4.233311
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.8317542
• LogD (pH = 7.4): 1.1084648
• Log P: 4.1190186
• Molar Refractivity: 139.5871 cm^3
• Polarizability: 54.97866 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