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

• ChemBase ID: 202836
• Molecular Formular: C32H41N5O5
• Molecular Mass: 575.69844
• Monoisotopic Mass: 575.31076944
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)CC)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H41N5O5/c1-5-21-10-12-24(13-11-21)35-30(40)27(18-23-19-33-26-9-7-6-8-25(23)26)36-29(39)22-14-16-37(17-15-22)28(38)20-34-31(41)42-32(2,3)4/h6-13,19,22,27,33H,5,14-18,20H2,1-4H3,(H,34,41)(H,35,40)(H,36,39)/t27-/m0/s1
• InChIKey: RFMDDJZLUJYCBZ-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258746
• PubChem CID: 16400385

CALCULATED PROPERTIES

• Acid pKa: 12.518855
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.669003
• LogD (pH = 7.4): 3.6690004
• Log P: 3.6690032
• Molar Refractivity: 161.7963 cm^3
• Polarizability: 62.979614 Å^3
• Polar Surface Area: 132.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds