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

• ChemBase ID: 206938
• Molecular Formular: C28H41N5O5
• Molecular Mass: 527.65564
• Monoisotopic Mass: 527.31076944
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)NCCC)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H41N5O5/c1-6-13-29-24(34)18(2)31-25(35)19-11-14-33(15-12-19)26(36)23(32-27(37)38-28(3,4)5)16-20-17-30-22-10-8-7-9-21(20)22/h7-10,17-19,23,30H,6,11-16H2,1-5H3,(H,29,34)(H,31,35)(H,32,37)/t18-,23-/m0/s1
• InChIKey: WSXLBHUODQJZTO-MBSDFSHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262848
• PubChem CID: 16401727

CALCULATED PROPERTIES

• Acid pKa: 12.652507
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.141539
• LogD (pH = 7.4): 2.1415372
• Log P: 2.1415393
• Molar Refractivity: 144.3622 cm^3
• Polarizability: 57.16611 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