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

• ChemBase ID: 222850
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CCCC)c(c(cn1C)C(=O)N(C)C)OC
• Canonical SMILES: CCCCC(=O)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1OC)C(=O)N(C)C
• InChI: InChI=1S/C22H29N5O3/c1-7-8-9-18(28)23-14-10-11-17-16(12-14)24-21(27(17)5)19-20(30-6)15(13-26(19)4)22(29)25(2)3/h10-13H,7-9H2,1-6H3,(H,23,28)
• InChIKey: DUARPXWTWZCJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N,N,1-trimethyl-5-(1-methyl-5-pentanamido-1H-1,3-benzodiazol-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 4-methoxy-N,N,1-trimethyl-5-(1-methyl-5-pentanamido-1,3-benzodiazol-2-yl)pyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278760
• PubChem CID: 45490522

CALCULATED PROPERTIES

• Acid pKa: 13.659146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.663256
• LogD (pH = 7.4): 2.6987429
• Log P: 2.6992164
• Molar Refractivity: 128.5267 cm^3
• Polarizability: 45.575417 Å^3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds