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

• ChemBase ID: 223044
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)N
• InChI: InChI=1S/C20H25N5O3/c1-11(2)8-16(26)22-12-6-7-15-14(9-12)23-20(25(15)4)17-18(28-5)13(19(21)27)10-24(17)3/h6-7,9-11H,8H2,1-5H3,(H2,21,27)(H,22,26)
• InChIKey: MUKSYFIKDQQGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278954
• PubChem CID: 45490654

CALCULATED PROPERTIES

• Acid pKa: 12.894976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.058332
• LogD (pH = 7.4): 2.0938418
• Log P: 2.0943146
• Molar Refractivity: 118.6809 cm^3
• Polarizability: 41.89263 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds