tert-butyl N-[2-(4-{[(1S)-1-[(4-ethoxyphenyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

• ChemBase ID: 203602
• Molecular Formular: C32H41N5O6
• Molecular Mass: 591.69784
• Monoisotopic Mass: 591.30568406
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)OCC)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H41N5O6/c1-5-42-24-12-10-23(11-13-24)35-30(40)27(18-22-19-33-26-9-7-6-8-25(22)26)36-29(39)21-14-16-37(17-15-21)28(38)20-34-31(41)43-32(2,3)4/h6-13,19,21,27,33H,5,14-18,20H2,1-4H3,(H,34,41)(H,35,40)(H,36,39)/t27-/m0/s1
• InChIKey: CUYFUPHVKYQJQH-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-{[(1S)-1-[(4-ethoxyphenyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-{[(1S)-1-[(4-ethoxyphenyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}piperidin-1-yl)-2-oxoethyl]carbamate

Database IDs

• PubChem SID: 164259512
• PubChem CID: 16400820

CALCULATED PROPERTIES

• Acid pKa: 12.32067
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.9101496
• LogD (pH = 7.4): 2.9101453
• Log P: 2.91015
• Molar Refractivity: 163.3659 cm^3
• Polarizability: 63.740704 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds