tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(4-fluorophenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

• ChemBase ID: 201594
• Molecular Formular: C26H39FN4O5S
• Molecular Mass: 538.6750632
• Monoisotopic Mass: 538.26251959
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)F)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H39FN4O5S/c1-17(22(32)28-16-18-6-8-20(27)9-7-18)29-23(33)19-10-13-31(14-11-19)24(34)21(12-15-37-5)30-25(35)36-26(2,3)4/h6-9,17,19,21H,10-16H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t17-,21-/m0/s1
• InChIKey: VLJLJGASSMFFLW-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(4-fluorophenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(4-fluorophenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164257504
• PubChem CID: 16399885

CALCULATED PROPERTIES

• Acid pKa: 12.013564
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0257237
• LogD (pH = 7.4): 2.0257146
• Log P: 2.0257242
• Molar Refractivity: 141.3018 cm^3
• Polarizability: 54.763306 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds