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

• ChemBase ID: 198826
• Molecular Formular: C25H37FN4O5S
• Molecular Mass: 524.6484832
• Monoisotopic Mass: 524.24686952
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(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)Nc1ccc(cc1)F)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37FN4O5S/c1-16(21(31)28-19-8-6-18(26)7-9-19)27-22(32)17-10-13-30(14-11-17)23(33)20(12-15-36-5)29-24(34)35-25(2,3)4/h6-9,16-17,20H,10-15H2,1-5H3,(H,27,32)(H,28,31)(H,29,34)/t16-,20-/m0/s1
• InChIKey: PSNULGYZTFJKLW-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254736
• PubChem CID: 16399262

CALCULATED PROPERTIES

• Acid pKa: 11.901678
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.318819
• LogD (pH = 7.4): 2.3188074
• Log P: 2.3188195
• Molar Refractivity: 138.2476 cm^3
• Polarizability: 52.923893 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds