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

• ChemBase ID: 203044
• Molecular Formular: C27H39N5O5
• Molecular Mass: 513.62906
• Monoisotopic Mass: 513.29511937
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39N5O5/c1-5-12-28-25(35)22(15-19-16-29-21-9-7-6-8-20(19)21)31-24(34)18-10-13-32(14-11-18)23(33)17-30-26(36)37-27(2,3)4/h6-9,16,18,22,29H,5,10-15,17H2,1-4H3,(H,28,35)(H,30,36)(H,31,34)/t22-/m0/s1
• InChIKey: JVPRGNILQOYVAN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258954
• PubChem CID: 16400500

CALCULATED PROPERTIES

• Acid pKa: 12.594917
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.5727749
• LogD (pH = 7.4): 1.5727727
• Log P: 1.5727751
• Molar Refractivity: 139.8683 cm^3
• Polarizability: 55.32742 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