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

• ChemBase ID: 212174
• Molecular Formular: C24H43N3O6S
• Molecular Mass: 501.67972
• Monoisotopic Mass: 501.28725711
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC1)CCSC)OC(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H43N3O6S/c1-15(2)13-19(22(30)31)26-20(28)17-9-7-16(8-10-17)14-25-21(29)18(11-12-34-6)27-23(32)33-24(3,4)5/h15-19H,7-14H2,1-6H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/t16-,17-,18-,19-/m0/s1
• InChIKey: OIAHDQSEULDJQY-VJANTYMQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268084
• PubChem CID: 16404300

CALCULATED PROPERTIES

• Acid pKa: 4.2369833
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.7523916
• LogD (pH = 7.4): 0.028193438
• Log P: 3.036167
• Molar Refractivity: 132.1338 cm^3
• Polarizability: 52.166714 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds