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    Chemistry

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    Also known as: 1253955-19-9, 1253955-17-7, Schembl112454, Sb18337, Cs-0017465, {4-[(1s)-2-{[(tert-butoxy)carbonyl]amino}-1-[(isoquinolin-6-yl)carbamoyl]ethyl]phenyl}methyl 2,4-dimethylbenzoate
    Molecular Formula
    C33H35N3O5
    Molecular Weight
    553.6  g/mol
    InChI Key
    SGFXAHNZJCLVFE-UHFFFAOYSA-N
    CAS 1253955-19-9
    1 2D Structure

    CAS 1253955-19-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
    2.1.2 InChI
    InChI=1S/C33H35N3O5/c1-21-6-13-28(22(2)16-21)31(38)40-20-23-7-9-24(10-8-23)29(19-35-32(39)41-33(3,4)5)30(37)36-27-12-11-26-18-34-15-14-25(26)17-27/h6-18,29H,19-20H2,1-5H3,(H,35,39)(H,36,37)
    2.1.3 InChI Key
    SGFXAHNZJCLVFE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)C(CNC(=O)OC(C)(C)C)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1253955-19-9

    2. 1253955-17-7

    3. Schembl112454

    4. Sb18337

    5. Cs-0017465

    6. {4-[(1s)-2-{[(tert-butoxy)carbonyl]amino}-1-[(isoquinolin-6-yl)carbamoyl]ethyl]phenyl}methyl 2,4-dimethylbenzoate

    7. 4-(3-(tert-butoxycarbonylamino)-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate

    2.3 Create Date
    2012-08-20
    3 Chemical and Physical Properties
    Molecular Weight 553.6 g/mol
    Molecular Formula C33H35N3O5
    XLogP35.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count11
    Exact Mass553.25767123 g/mol
    Monoisotopic Mass553.25767123 g/mol
    Topological Polar Surface Area107 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity881
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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