5-(5-cyclopentaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-1-methyl-N-(propan-2-yl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 223151
• Molecular Formular: C24H31N5O3
• Molecular Mass: 437.53464
• Monoisotopic Mass: 437.24268988
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CCCC1)C)C(=O)NC(C)C
• InChI: InChI=1S/C24H31N5O3/c1-14(2)25-24(31)17-13-28(3)20(21(17)32-5)22-27-18-12-16(10-11-19(18)29(22)4)26-23(30)15-8-6-7-9-15/h10-15H,6-9H2,1-5H3,(H,25,31)(H,26,30)
• InChIKey: TVBIWDKAXXGXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyclopentaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-1-methyl-N-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-cyclopentaneamido-1-methyl-1,3-benzodiazol-2-yl)-N-isopropyl-4-methoxy-1-methylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164279061
• PubChem CID: 45490733

CALCULATED PROPERTIES

• Acid pKa: 13.231613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.292375
• LogD (pH = 7.4): 3.3277118
• Log P: 3.3281837
• Molar Refractivity: 135.5697 cm^3
• Polarizability: 48.53028 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds