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

• ChemBase ID: 72867
• Molecular Formular: C34H41N7O5
• Molecular Mass: 627.73324
• Monoisotopic Mass: 627.31691745
• SMILES: c1(ccc(cc1)NCc1n(c2c(n1)cc(cc2)C(=O)N(CCC(=O)OCC)c1ccccn1)C)/C(=N\C(=O)OCCCCCC)/N
• Canonical SMILES: CCCCCCOC(=O)/N=C(\c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)C(=O)N(c1ccccn1)CCC(=O)OCC)/N
• InChI: InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
• InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1-{2-[({4-[(1E)-amino({[(hexyloxy)carbonyl]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)-amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate
• Synonyms: Dabigatran etexilate; BIBR1048; BIBR-1048(Dabigatran etexilate)

Database IDs

• CAS Number: 211915-06-9
• PubChem SID: 162037788
• PubChem CID: 9578572

CALCULATED PROPERTIES

• Acid pKa: 17.890486
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.5836387
• LogD (pH = 7.4): 4.5932093
• Log P: 4.593333
• Molar Refractivity: 176.429 cm^3
• Polarizability: 68.017624 Å^3
• Polar Surface Area: 154.03 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2154

Research Area: Venous thromboembolism, Acute coronary syndromes
Biological Activity:
BIBR-1048 (Dabigatran) is an anticoagulant from the class of the direct thrombin inhibitors. It is being studied for various clinical indications and in many cases it offers an alternative to warfarin as the preferred orally administered blood thinner since it does not require prothrombin time monitoring while offering similar results in terms of efficacy. [1]

REFERENCES

• http://en.wikipedia.org/wiki/Dabigatran