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

• ChemBase ID: 200277
• Molecular Formular: C31H42N4O6
• Molecular Mass: 566.68838
• Monoisotopic Mass: 566.31043508
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C31H42N4O6/c1-21(27(36)32-20-23-11-13-25(40-5)14-12-23)33-28(37)24-15-17-35(18-16-24)29(38)26(19-22-9-7-6-8-10-22)34-30(39)41-31(2,3)4/h6-14,21,24,26H,15-20H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t21-,26-/m0/s1
• InChIKey: YYEQRMIFSLTVNZ-LVXARBLLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256187
• PubChem CID: 16399602

CALCULATED PROPERTIES

• Acid pKa: 12.343871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7302487
• LogD (pH = 7.4): 2.7302446
• Log P: 2.730249
• Molar Refractivity: 155.0789 cm^3
• Polarizability: 60.40667 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds