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

• ChemBase ID: 200028
• Molecular Formular: C28H43FN4O5S
• Molecular Mass: 566.7282232
• Monoisotopic Mass: 566.29381972
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)[C@H](C(=O)NCc1c(F)cccc1)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccccc1F)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H43FN4O5S/c1-18(2)23(25(35)30-17-20-9-7-8-10-21(20)29)32-24(34)19-11-14-33(15-12-19)26(36)22(13-16-39-6)31-27(37)38-28(3,4)5/h7-10,18-19,22-23H,11-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,34)/t22-,23-/m0/s1
• InChIKey: JFVUJPXYNVXDRV-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255938
• PubChem CID: 16399540

CALCULATED PROPERTIES

• Acid pKa: 12.000278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9132183
• LogD (pH = 7.4): 2.9132097
• Log P: 2.9132195
• Molar Refractivity: 150.2974 cm^3
• Polarizability: 58.427315 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds