oxalic acid ethyl 3-[1-(2-{[(4-cyanophenyl)amino]methyl}-1-(2H3)methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate

• ChemBase ID: 165434
• Molecular Formular: C29H28N6O7
• Molecular Mass: 572.56862
• Monoisotopic Mass: 572.20194727
• SMILES: OC(=O)C(=O)O.c1cnc(cc1)N(CCC(=O)OCC)C(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C#N
• Canonical SMILES: OC(=O)C(=O)O.CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C#N)c1ccccn1
• InChI: InChI=1S/C27H26N6O3.C2H2O4/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;3-1(4)2(5)6/h4-12,14,16,30H,3,13,15,18H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: JMECGZWCALSAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid ethyl 3-[1-(2-{[(4-cyanophenyl)amino]methyl}-1-(^2H₃)methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate
• IUPAC Traditional name: oxalic acid ethyl 3-[1-(2-{[(4-cyanophenyl)amino]methyl}-1-(^2H₃)methyl-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate
• Synonyms: N-[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine Ethyl Ester Ethanedioate; Deacetamidine Cyano Dabigatran-d3 Ethyl Ester Oxalate

Database IDs

• PubChem SID: 162259567
• PubChem CID: 71315198

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: 52.57761 Å^3
• Polar Surface Area: 113.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - D195662

Dabigatran (D100090) derivative.