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    CAS 429658-95-7

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 429658-95-7, Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate, Dabigatran (ethyl ester), Bibr-951cl, Bibr 951, Bibr-951
    Molecular Formula
    C27H29N7O3
    Molecular Weight
    499.6  g/mol
    InChI Key
    BGLLICFSSKPUMR-UHFFFAOYSA-N
    FDA UNII
    KJ4EH9410G
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
    2.1.2 InChI
    InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
    2.1.3 InChI Key
    BGLLICFSSKPUMR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C
    2.2 Other Identifiers
    2.2.1 UNII
    KJ4EH9410G
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 429658-95-7

    2. Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate

    3. Dabigatran (ethyl Ester)

    4. Bibr-951cl

    5. Bibr 951

    6. Bibr-951

    7. Bibr0951

    8. Kj4eh9410g

    9. Chembl1231568

    10. Beta-alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-, Ethyl Ester

    11. Ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

    12. 3-({2-[(4-carbamimidoyl-phenylamino)-methyl]-3-methyl-3h-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic Acid Ethyl Ester

    13. Ethyl 3-((2-((4-carbamimidoylanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoate

    14. Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo(d)imidazole-5-carboxamido)propanoate

    15. Ethyl N-((2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-beta-alaninate

    16. Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-pyridin-2-yl-beta-alaninate

    17. Unii-kj4eh9410g

    18. Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-2-pyridinyl-beta-alaninate

    19. Schembl3027080

    20. Amy4166

    21. Dtxsid40332231

    22. Bcp12049

    23. Zinc2043398

    24. Bdbm50403047

    25. Mfcd16294325

    26. Stl450914

    27. Akos015999747

    28. Ncgc00378882-01

    29. Ac-27058

    30. Hy-17378

    31. Db-070379

    32. Ft-0765582

    33. I11699

    34. Q27282281

    35. .beta.-alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-, Ethyl Ester

    36. 1-methyl-2-[n-[4-amidinophenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide

    37. 1-methyl-2-[n-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

    38. 1-methyl-2-[n-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylicacid-n-(2-pyridyl)-n-(2-ethoxy Carbonylethyl)amide

    39. 1-methyl-2-[n-[4-amidinophenyl]aminomethyl]benzimidazol-5-yl-carboxylicacid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

    40. 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate Hydrochloride

    41. Ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoat

    42. Ethyl 3-{[(2-[{(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate

    43. Ethyl 3-{[(2-{[(4-{carbamimidoyl}phenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate

    44. Ethyl N-((2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-.beta.-alaninate

    45. Ethyl3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate

    46. N-(2-pyridyl)-n-(3-oxo-3-ethoxypropyl)-1-methyl-2-(4-(amino(imino)methyl)anilinomethyl)-1h-benzoimidazole-5-carboxamide

    47. N-2-4-(aminoiminomethyl)phenylaminomethyl-1-methyl-1h-benzimidazol-5-ylcarbonyl-n-2-pyridinyl-beta-alanine Ethyl Ester

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 499.6 g/mol
    Molecular Formula C27H29N7O3
    XLogP32.4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count11
    Exact Mass499.23318781 g/mol
    Monoisotopic Mass499.23318781 g/mol
    Topological Polar Surface Area139 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity788
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1