N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methyl-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}cyclopentanecarboxamide

• ChemBase ID: 223033
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)N1CCCCCC1)O
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H33N5O3/c1-29-16-19(26(34)31-13-7-3-4-8-14-31)23(32)22(29)24-28-20-15-18(11-12-21(20)30(24)2)27-25(33)17-9-5-6-10-17/h11-12,15-17,32H,3-10,13-14H2,1-2H3,(H,27,33)
• InChIKey: KVVALINUEJBUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methyl-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}cyclopentanecarboxamide
• IUPAC Traditional name: N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methylpyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}cyclopentanecarboxamide

Database IDs

• PubChem SID: 164278943
• PubChem CID: 45490647

CALCULATED PROPERTIES

• Acid pKa: 7.4277396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5357924
• LogD (pH = 7.4): 4.2979636
• Log P: 4.5775175
• Molar Refractivity: 143.5597 cm^3
• Polarizability: 51.412445 Å^3
• Polar Surface Area: 92.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds