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

• ChemBase ID: 222774
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)NC(C)C
• InChI: InChI=1S/C23H31N5O3/c1-13(2)10-19(29)25-15-8-9-18-17(11-15)26-22(28(18)6)20-21(31-7)16(12-27(20)5)23(30)24-14(3)4/h8-9,11-14H,10H2,1-7H3,(H,24,30)(H,25,29)
• InChIKey: XEMZRAJRUBUMDE-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]-N-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-isopropyl-4-methoxy-1-methyl-5-[1-methyl-5-(3-methylbutanamido)-1,3-benzodiazol-2-yl]pyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278684
• PubChem CID: 45490465

CALCULATED PROPERTIES

• Acid pKa: 13.299309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0554109
• LogD (pH = 7.4): 3.0909
• Log P: 3.0913737
• Molar Refractivity: 132.745 cm^3
• Polarizability: 47.417572 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