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

• ChemBase ID: 199772
• Molecular Formular: C27H41FN4O5S
• Molecular Mass: 552.7016432
• Monoisotopic Mass: 552.27816965
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)C(C)C)Nc1ccc(F)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)F)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H41FN4O5S/c1-17(2)22(24(34)29-20-9-7-19(28)8-10-20)31-23(33)18-11-14-32(15-12-18)25(35)21(13-16-38-6)30-26(36)37-27(3,4)5/h7-10,17-18,21-22H,11-16H2,1-6H3,(H,29,34)(H,30,36)(H,31,33)/t21-,22-/m0/s1
• InChIKey: LMLPKTWLPPEEML-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255682
• PubChem CID: 16399476

CALCULATED PROPERTIES

• Acid pKa: 11.895915
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2063136
• LogD (pH = 7.4): 3.2063024
• Log P: 3.2063146
• Molar Refractivity: 147.2432 cm^3
• Polarizability: 56.586304 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