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    1428243-27-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1428243-27-9, Xaj442my8s, Schembl14791218, Bfrdsfzfzqjxhn-vpusjebwsa-n, Dtxsid801098880, (3r,4s)-benzyl 3-(2-(tert-butoxycarbonyl(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate
    Molecular Formula
    C34H39N5O7S
    Molecular Weight
    661.8  g/mol
    InChI Key
    BFRDSFZFZQJXHN-VPUSJEBWSA-N
    FDA UNII
    XAJ442MY8S
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C34H39N5O7S/c1-6-25-19-37(32(41)45-22-24-10-8-7-9-11-24)20-27(25)29(40)21-38(33(42)46-34(3,4)5)30-18-35-31-28(36-30)16-17-39(31)47(43,44)26-14-12-23(2)13-15-26/h7-18,25,27H,6,19-22H2,1-5H3/t25-,27+/m1/s1
    2.1.3 InChI Key
    BFRDSFZFZQJXHN-VPUSJEBWSA-N
    2.1.4 Canonical SMILES
    CCC1CN(CC1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OC(C)(C)C)C(=O)OCC5=CC=CC=C5
    2.1.5 Isomeric SMILES
    CC[C@@H]1CN(C[C@@H]1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OC(C)(C)C)C(=O)OCC5=CC=CC=C5
    2.2 Other Identifiers
    2.2.1 UNII
    XAJ442MY8S
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1428243-27-9

    2. Xaj442my8s

    3. Schembl14791218

    4. Bfrdsfzfzqjxhn-vpusjebwsa-n

    5. Dtxsid801098880

    6. (3r,4s)-benzyl 3-(2-(tert-butoxycarbonyl(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

    7. Benzyl (3r,4s)-3-(n-(tert-butoxycarbonyl)-n-(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)glycyl)-4-ethylpyrrolidine-1-carboxylate

    8. Phenylmethyl (3r,4s)-3-[2-[[(1,1-dimethylethoxy)carbonyl][5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethyl-1-pyrrolidinecarboxylate

    2.4 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 661.8 g/mol
    Molecular Formula C34H39N5O7S
    XLogP35
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count12
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area149
    Heavy Atom Count47
    Formal Charge0
    Complexity1210
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1