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

• ChemBase ID: 202821
• Molecular Formular: C33H46N4O5
• Molecular Mass: 578.74214
• Monoisotopic Mass: 578.34682059
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H46N4O5/c1-7-23-13-15-26(16-14-23)34-30(39)28(22(2)3)36-29(38)25-17-19-37(20-18-25)31(40)27(21-24-11-9-8-10-12-24)35-32(41)42-33(4,5)6/h8-16,22,25,27-28H,7,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38)/t27-,28-/m0/s1
• InChIKey: DTWYSRGYILSCBZ-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258731
• PubChem CID: 16400376

CALCULATED PROPERTIES

• Acid pKa: 12.475525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.0264997
• LogD (pH = 7.4): 5.0264974
• Log P: 5.0265007
• Molar Refractivity: 164.1993 cm^3
• Polarizability: 63.308796 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds