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

• ChemBase ID: 203397
• Molecular Formular: C31H42N4O5
• Molecular Mass: 550.68898
• Monoisotopic Mass: 550.31552046
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C31H42N4O5/c1-6-22-12-14-25(15-13-22)33-27(36)21(2)32-28(37)24-16-18-35(19-17-24)29(38)26(20-23-10-8-7-9-11-23)34-30(39)40-31(3,4)5/h7-15,21,24,26H,6,16-20H2,1-5H3,(H,32,37)(H,33,36)(H,34,39)/t21-,26-/m0/s1
• InChIKey: UEQVQIFCLNSIMR-LVXARBLLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259307
• PubChem CID: 16400719

CALCULATED PROPERTIES

• Acid pKa: 12.503
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.139005
• LogD (pH = 7.4): 4.1390023
• Log P: 4.1390057
• Molar Refractivity: 155.2037 cm^3
• Polarizability: 59.629936 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