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

• ChemBase ID: 222810
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CC(C)C)c(c(cn1C)C(=O)N)OCCC
• Canonical SMILES: CCCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)CC(C)C)C)C(=O)N
• InChI: InChI=1S/C22H29N5O3/c1-6-9-30-20-15(21(23)29)12-26(4)19(20)22-25-16-11-14(7-8-17(16)27(22)5)24-18(28)10-13(2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H2,23,29)(H,24,28)
• InChIKey: MEGABWUMASSAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278720
• PubChem CID: 45490491

CALCULATED PROPERTIES

• Acid pKa: 12.8926735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9378603
• LogD (pH = 7.4): 2.9731748
• Log P: 2.973645
• Molar Refractivity: 127.9535 cm^3
• Polarizability: 45.57559 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds