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    Telparevir

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Telparevir, Vx950, Telaprevir - vx-950, Schembl6468440, Cs-m3592, Zinc164377440
    Molecular Formula
    C36H53N7O6
    Molecular Weight
    679.8  g/mol
    InChI Key
    BBAWEDCPNXPBQM-YQYHUCGXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,3aS,6aR)-2-[(2R)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
    2.1.2 InChI
    InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30-/m0/s1
    2.1.3 InChI Key
    BBAWEDCPNXPBQM-YQYHUCGXSA-N
    2.1.4 Canonical SMILES
    CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5
    2.1.5 Isomeric SMILES
    CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Telparevir

    2. Vx950

    3. Telaprevir - Vx-950

    4. Schembl6468440

    5. Cs-m3592

    6. Zinc164377440

    7. E82949

    2.3 Create Date
    2012-06-21
    3 Chemical and Physical Properties
    Molecular Weight 679.8 g/mol
    Molecular Formula C36H53N7O6
    XLogP34.2
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count14
    Exact Mass679.40573244 g/mol
    Monoisotopic Mass679.40573244 g/mol
    Topological Polar Surface Area180 Ų
    Heavy Atom Count49
    Formal Charge0
    Complexity1240
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1