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

• ChemBase ID: 201667
• Molecular Formular: C30H40N4O5
• Molecular Mass: 536.6624
• Monoisotopic Mass: 536.2998704
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)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)C)C)Cc1ccccc1
• InChI: InChI=1S/C30H40N4O5/c1-20-11-13-24(14-12-20)32-26(35)21(2)31-27(36)23-15-17-34(18-16-23)28(37)25(19-22-9-7-6-8-10-22)33-29(38)39-30(3,4)5/h6-14,21,23,25H,15-19H2,1-5H3,(H,31,36)(H,32,35)(H,33,38)/t21-,25-/m0/s1
• InChIKey: WNLJWDYTDGOAOX-OFVILXPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257577
• PubChem CID: 16399900

CALCULATED PROPERTIES

• Acid pKa: 12.474947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6944366
• LogD (pH = 7.4): 3.6944337
• Log P: 3.6944368
• Molar Refractivity: 150.6027 cm^3
• Polarizability: 57.79195 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