tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

• ChemBase ID: 200001
• Molecular Formular: C29H37FN4O5
• Molecular Mass: 540.6262832
• Monoisotopic Mass: 540.27479852
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)F)C)Cc1ccccc1
• InChI: InChI=1S/C29H37FN4O5/c1-19(25(35)32-23-12-10-22(30)11-13-23)31-26(36)21-14-16-34(17-15-21)27(37)24(18-20-8-6-5-7-9-20)33-28(38)39-29(2,3)4/h5-13,19,21,24H,14-18H2,1-4H3,(H,31,36)(H,32,35)(H,33,38)/t19-,24-/m0/s1
• InChIKey: VYGFDHBCFPESKQ-CYFREDJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

Database IDs

• PubChem SID: 164255911
• PubChem CID: 16399531

CALCULATED PROPERTIES

• Acid pKa: 11.85508
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.323717
• LogD (pH = 7.4): 3.323704
• Log P: 3.3237174
• Molar Refractivity: 145.7779 cm^3
• Polarizability: 55.726585 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds