ethyl 3-[1-(2-{[(4-cyanophenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate

• ChemBase ID: 797487
• Molecular Formular: C27H26N6O3
• Molecular Mass: 482.53374
• Monoisotopic Mass: 482.20663872
• SMILES: C(=O)(CCN(c1ncccc1)C(=O)c1cc2c(n(c(n2)CNc2ccc(cc2)C#N)C)cc1)OCC
• Canonical SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C#N)c1ccccn1
• InChI: InChI=1S/C27H26N6O3/c1-3-36-26(34)13-15-33(24-6-4-5-14-29-24)27(35)20-9-12-23-22(16-20)31-25(32(23)2)18-30-21-10-7-19(17-28)8-11-21/h4-12,14,16,30H,3,13,15,18H2,1-2H3
• InChIKey: OZBOESGNDSVMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[1-(2-{[(4-cyanophenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate
• IUPAC Traditional name: ethyl 3-[1-(2-{[(4-cyanophenyl)amino]methyl}-1-methyl-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate
• Synonyms: 3-[[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester

Database IDs

• CAS Number: 211915-84-3

CALCULATED PROPERTIES

• Acid pKa: 16.076275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1506844
• LogD (pH = 7.4): 3.1600077
• Log P: 3.1601279
• Molar Refractivity: 136.8279 cm^3
• Polarizability: 52.496773 Å^3
• Polar Surface Area: 113.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%