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

• ChemBase ID: 202580
• Molecular Formular: C31H42N4O5
• Molecular Mass: 550.68898
• Monoisotopic Mass: 550.31552046
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NC(c2ccccc2)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)NC(c1ccccc1)C)C)Cc1ccccc1
• InChI: InChI=1S/C31H42N4O5/c1-21(24-14-10-7-11-15-24)32-27(36)22(2)33-28(37)25-16-18-35(19-17-25)29(38)26(20-23-12-8-6-9-13-23)34-30(39)40-31(3,4)5/h6-15,21-22,25-26H,16-20H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t21?,22-,26-/m0/s1
• InChIKey: CTLFASWHBWETEJ-PAGQWHICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258490
• PubChem CID: 16400238

CALCULATED PROPERTIES

• Acid pKa: 12.566638
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3044949
• LogD (pH = 7.4): 3.3044925
• Log P: 3.304495
• Molar Refractivity: 153.0345 cm^3
• Polarizability: 59.715855 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