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

• ChemBase ID: 203188
• Molecular Formular: C33H46N4O6
• Molecular Mass: 594.74154
• Monoisotopic Mass: 594.34173521
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H46N4O6/c1-22(2)28(30(39)34-21-24-12-14-26(42-6)15-13-24)36-29(38)25-16-18-37(19-17-25)31(40)27(20-23-10-8-7-9-11-23)35-32(41)43-33(3,4)5/h7-15,22,25,27-28H,16-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38)/t27-,28-/m0/s1
• InChIKey: MIINJRYUXCCDDV-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259098
• PubChem CID: 16400587

CALCULATED PROPERTIES

• Acid pKa: 12.323324
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.617743
• LogD (pH = 7.4): 3.6177394
• Log P: 3.6177442
• Molar Refractivity: 164.0745 cm^3
• Polarizability: 64.08241 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds