tert-butyl N-[(2S)-1-(4-{[(1R)-1-{[(4-fluorophenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

• ChemBase ID: 214696
• Molecular Formular: C32H43FN4O5
• Molecular Mass: 582.7060232
• Monoisotopic Mass: 582.32174872
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)NCc2ccc(F)cc2)Cc2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)NCc1ccc(cc1)F)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C32H43FN4O5/c1-21(2)27(36-31(41)42-32(3,4)5)30(40)37-17-15-24(16-18-37)28(38)35-26(19-22-9-7-6-8-10-22)29(39)34-20-23-11-13-25(33)14-12-23/h6-14,21,24,26-27H,15-20H2,1-5H3,(H,34,39)(H,35,38)(H,36,41)/t26-,27+/m1/s1
• InChIKey: JCRKJNNCAWIWHN-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1R)-1-{[(4-fluorophenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1R)-1-{[(4-fluorophenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

Database IDs

• PubChem SID: 164270606
• PubChem CID: 16405418

CALCULATED PROPERTIES

• Acid pKa: 12.067699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.918117
• LogD (pH = 7.4): 3.918109
• Log P: 3.9181173
• Molar Refractivity: 157.8277 cm^3
• Polarizability: 61.23994 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