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

• ChemBase ID: 200965
• Molecular Formular: C28H43FN4O5
• Molecular Mass: 534.6632232
• Monoisotopic Mass: 534.32174872
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[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)C
• InChI: InChI=1S/C28H43FN4O5/c1-17(2)16-22(31-27(37)38-28(5,6)7)26(36)33-14-12-19(13-15-33)24(34)32-23(18(3)4)25(35)30-21-10-8-20(29)9-11-21/h8-11,17-19,22-23H,12-16H2,1-7H3,(H,30,35)(H,31,37)(H,32,34)/t22-,23-/m0/s1
• InChIKey: ZJOIBGHGXFZMGW-GOTSBHOMSA-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-methyl-1-oxopentan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]-2-methylpropyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

Database IDs

• PubChem SID: 164256875
• PubChem CID: 16399751

CALCULATED PROPERTIES

• Acid pKa: 11.836074
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8089952
• LogD (pH = 7.4): 3.8089824
• Log P: 3.8089964
• Molar Refractivity: 143.8281 cm^3
• Polarizability: 55.353607 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds