(2S)-1-[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 211483
• Molecular Formular: C23H39N3O6S
• Molecular Mass: 485.63726
• Monoisotopic Mass: 485.25595698
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H39N3O6S/c1-23(2,3)32-22(31)25-17(11-13-33-4)19(27)24-14-15-7-9-16(10-8-15)20(28)26-12-5-6-18(26)21(29)30/h15-18H,5-14H2,1-4H3,(H,24,27)(H,25,31)(H,29,30)/t15-,16-,17-,18-/m0/s1
• InChIKey: DGDKMQYUFRQYMX-XSLAGTTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267393
• PubChem CID: 16403891

CALCULATED PROPERTIES

• Acid pKa: 4.054648
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.59758663
• LogD (pH = 7.4): -1.0721965
• Log P: 2.0547223
• Molar Refractivity: 126.1493 cm^3
• Polarizability: 49.619625 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds