(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}butanoic acid

• ChemBase ID: 211673
• Molecular Formular: C23H39N3O6S
• Molecular Mass: 485.63726
• Monoisotopic Mass: 485.25595698
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@@H]2CC[C@@H](C(=O)N[C@H](C(=O)O)CCSC)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H39N3O6S/c1-23(2,3)32-22(31)26-12-5-6-18(26)20(28)24-14-15-7-9-16(10-8-15)19(27)25-17(21(29)30)11-13-33-4/h15-18H,5-14H2,1-4H3,(H,24,28)(H,25,27)(H,29,30)/t15-,16-,17-,18-/m0/s1
• InChIKey: ZJQLADLUZMVDDA-XSLAGTTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267583
• PubChem CID: 16404004

CALCULATED PROPERTIES

• Acid pKa: 4.1186705
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6587503
• LogD (pH = 7.4): -1.0324098
• 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