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    CAS-211915-06-9

    PharmaCompass
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    2D Structure
    Also known as: N-[2-[4-[n-(hexyloxycarbonyl)amidino]phenylaminomethyl]-1-methyl-1h-benzimidazol-5-ylcarbonyl]-n-(2-pyridyl)-beta-alanine ethyl ester, Rabigatran etexilate, Bibr1048, Bcpp000269, Bibr-1048 - dabigatran etexilate, Akos015900928
    Molecular Formula
    C34H41N7O5
    Molecular Weight
    627.7  g/mol
    InChI Key
    KSGXQBZTULBEEQ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
    2.1.2 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)
    2.1.3 InChI Key
    KSGXQBZTULBEEQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N
    2.1.5 Isomeric SMILES
    CCCCCCOC(=O)/N=C(/C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)\N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. N-[2-[4-[n-(hexyloxycarbonyl)amidino]phenylaminomethyl]-1-methyl-1h-benzimidazol-5-ylcarbonyl]-n-(2-pyridyl)-beta-alanine Ethyl Ester

    2. Rabigatran Etexilate

    3. Bibr1048

    4. Bcpp000269

    5. Bibr-1048 - Dabigatran Etexilate

    6. Akos015900928

    7. Am81239

    8. Bcp9000578

    9. Bs-1001

    10. Ncgc00390544-02

    11. Ab01563294_01

    12. 915b069

    13. Q-102504

    14. Hexyl2-(4-(((5-((3-ethoxy-3-oxopropyl)(pyridin-2-yl)carbamoyl)-1-methyl-1h-benzo[d]imidazol-2-yl)methyl)amino)benzylidene)hydrazinecarboxylate

    2.3 Create Date
    2006-04-28
    3 Chemical and Physical Properties
    Molecular Weight 627.7 g/mol
    Molecular Formula C34H41N7O5
    XLogP35.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count17
    Exact Mass627.31691743 g/mol
    Monoisotopic Mass627.31691743 g/mol
    Topological Polar Surface Area154 Ų
    Heavy Atom Count46
    Formal Charge0
    Complexity1000
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Information
    1 of 1  
    Drug NamePRADAXA
    Active IngredientDABIGATRAN ETEXILATE MESYLATE
    CompanyBOEHRINGER INGELHEIM (Application Number: N022512. Patents: 6087380, 7866474, 7932273, 9034822)