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    Elbasvir

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    2D Structure
    Also known as: Dtxsid10160043, Akos025401976, Ac-27741, Ac-28948
    Molecular Formula
    C49H55N9O7
    Molecular Weight
    882.0  g/mol
    InChI Key
    UXXFHLOGQYUBLD-JFOPJMDSSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl N-[(2S)-1-[(2S)-2-[4-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4H-imidazol-4-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-2H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,35,37-38,41-43,47H,10-11,14-15,20-21H2,1-6H3,(H,54,61)(H,55,62)/t35?,37-,38-,41-,42-,43?,47-/m0/s1
    2.1.3 InChI Key
    UXXFHLOGQYUBLD-JFOPJMDSSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)N1CCCC1C2N=CC(=N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C=CC(=C6)C7C=NC(=N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)N1CCC[C@H]1C2N=CC(=N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7C=NC(=N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dtxsid10160043

    2. Akos025401976

    3. Ac-27741

    4. Ac-28948

    2.3 Create Date
    2013-09-21
    3 Chemical and Physical Properties
    Molecular Weight 882.0 g/mol
    Molecular Formula C49H55N9O7
    XLogP35.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count13
    Exact Mass881.42244513 g/mol
    Monoisotopic Mass881.42244513 g/mol
    Topological Polar Surface Area181 Ų
    Heavy Atom Count65
    Formal Charge0
    Complexity1900
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1