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

• ChemBase ID: 203230
• Molecular Formular: C32H41N5O6
• Molecular Mass: 591.69784
• Monoisotopic Mass: 591.30568406
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H41N5O6/c1-32(2,3)43-31(41)35-20-28(38)37-15-13-22(14-16-37)29(39)36-27(17-23-19-33-26-8-6-5-7-25(23)26)30(40)34-18-21-9-11-24(42-4)12-10-21/h5-12,19,22,27,33H,13-18,20H2,1-4H3,(H,34,40)(H,35,41)(H,36,39)/t27-/m0/s1
• InChIKey: OPKXAVVTUYKPCH-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259140
• PubChem CID: 16400612

CALCULATED PROPERTIES

• Acid pKa: 12.382785
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.2602463
• LogD (pH = 7.4): 2.2602427
• Log P: 2.2602468
• Molar Refractivity: 161.6715 cm^3
• Polarizability: 63.750046 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