4-methoxy-1-methyl-5-[1-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-2-yl]-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 222869
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)NCC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)NCC(C)C
• InChI: InChI=1S/C23H31N5O3/c1-13(2)11-24-23(30)16-12-27(5)19(20(16)31-7)21-26-17-10-15(25-22(29)14(3)4)8-9-18(17)28(21)6/h8-10,12-14H,11H2,1-7H3,(H,24,30)(H,25,29)
• InChIKey: NYXKQFHTPIADPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-methyl-5-[1-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-2-yl]-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 4-methoxy-1-methyl-5-[1-methyl-5-(2-methylpropanamido)-1,3-benzodiazol-2-yl]-N-(2-methylpropyl)pyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278779
• PubChem CID: 45490534

CALCULATED PROPERTIES

• Acid pKa: 13.183715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3378584
• LogD (pH = 7.4): 3.3732202
• Log P: 3.3736923
• Molar Refractivity: 132.7467 cm^3
• Polarizability: 47.417576 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds