ethyl 3-(1-{2-[({4-[(1E)-({[(hexyloxy)carbonyl]amino}imino)methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate

• ChemBase ID: 288694
• Molecular Formular: C34H41N7O5
• Molecular Mass: 627.73324
• Monoisotopic Mass: 627.31691745
• SMILES: O=C(OCC)CCN(C(=O)c1ccc2c(nc(CNc3ccc(/C=N/NC(=O)OCCCCCC)cc3)n2C)c1)c1ncccc1
• Canonical SMILES: CCCCCCOC(=O)N/N=C/c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)C(=O)N(c1ccccn1)CCC(=O)OCC
• InChI: InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-37-23-25-12-15-27(16-13-25)36-24-31-38-28-22-26(14-17-29(28)40(31)3)33(43)41(20-18-32(42)45-5-2)30-11-8-9-19-35-30/h8-9,11-17,19,22-23,36H,4-7,10,18,20-21,24H2,1-3H3,(H,39,44)/b37-23+
• InChIKey: SEGHHPAKTYKSLB-GUBAARJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1-{2-[({4-[(1E)-({[(hexyloxy)carbonyl]amino}imino)methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate
• IUPAC Traditional name: ethyl 3-(1-{2-[({4-[(1E)-({[(hexyloxy)carbonyl]amino}imino)methyl]phenyl}amino)methyl]-1-methyl-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate
• Synonyms: Dabigatran etexilate

Database IDs

• CAS Number: 211915-06-9
• MDL Number: MFCD16038312
• PubChem SID: 180674225
• PubChem CID: 23120632

CALCULATED PROPERTIES

• Acid pKa: 10.65921
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.719473
• LogD (pH = 7.4): 5.2574973
• Log P: 5.2720737
• Molar Refractivity: 177.3125 cm^3
• Polarizability: 68.01992 Å^3
• Polar Surface Area: 140.04 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%