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    AHPYOCMYPAWXOR-QGJPYHKQSA-N

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    AHPYOCMYPAWXOR-QGJPYHKQSA-N
    Also known as: Schembl8205486, Chembl2206975, Cyclohexyl-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-ethoxy-methoxy-dimethyl-dioxo-[?]carboxamide
    Molecular Formula
    C42H57N5O10S
    Molecular Weight
    824.0  g/mol
    InChI Key
    AHPYOCMYPAWXOR-QGJPYHKQSA-N
    1 2D Structure

    AHPYOCMYPAWXOR-QGJPYHKQSA-N

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-ethoxy-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
    2.1.2 InChI
    InChI=1S/C42H57N5O10S/c1-6-27-22-42(27,39(50)46-58(52,53)29-15-16-29)45-37(48)32-19-28-23-47(32)38(49)36(25-12-9-8-10-13-25)44-40(51)56-24-41(3,4)17-11-14-26-18-30-31(20-33(26)54-5)43-35(55-7-2)21-34(30)57-28/h6,18,20-21,25,27-29,32,36H,1,7-17,19,22-24H2,2-5H3,(H,44,51)(H,45,48)(H,46,50)/t27-,28-,32+,36+,42-/m1/s1
    2.1.3 InChI Key
    AHPYOCMYPAWXOR-QGJPYHKQSA-N
    2.1.4 Canonical SMILES
    CCOC1=NC2=C3C=C(CCCC(COC(=O)NC(C(=O)N4CC(CC4C(=O)NC5(CC5C=C)C(=O)NS(=O)(=O)C6CC6)OC3=C1)C7CCCCC7)(C)C)C(=C2)OC
    2.1.5 Isomeric SMILES
    CCOC1=NC2=C3C=C(CCCC(COC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)OC3=C1)C7CCCCC7)(C)C)C(=C2)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl8205486

    2. Chembl2206975

    3. Cyclohexyl-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-ethoxy-methoxy-dimethyl-dioxo-[?]carboxamide

    2.3 Create Date
    2012-12-01
    3 Chemical and Physical Properties
    Molecular Weight 824.0 g/mol
    Molecular Formula C42H57N5O10S
    XLogP36.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count10
    Exact Mass823.38261421 g/mol
    Monoisotopic Mass823.38261421 g/mol
    Topological Polar Surface Area200 Ų
    Heavy Atom Count58
    Formal Charge0
    Complexity1650
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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