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    LX-2761

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Lx2761, 1610954-97-6, Lx-2761, Chembl4074614, Schembl15741132, Bdbm176714
    Molecular Formula
    C32H47N3O6S
    Molecular Weight
    601.8  g/mol
    InChI Key
    BNPZTRDIESRGTC-IXYVTWBDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
    2.1.2 InChI
    InChI=1S/C32H47N3O6S/c1-20-10-15-23(29-27(38)26(37)28(39)30(41-29)42-6)19-24(20)18-22-13-11-21(12-14-22)8-7-9-25(36)34-32(2,3)31(40)33-16-17-35(4)5/h10-15,19,26-30,37-39H,7-9,16-18H2,1-6H3,(H,33,40)(H,34,36)/t26-,27-,28+,29+,30-/m1/s1
    2.1.3 InChI Key
    BNPZTRDIESRGTC-IXYVTWBDSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C2C(C(C(C(O2)SC)O)O)O)CC3=CC=C(C=C3)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C
    2.1.5 Isomeric SMILES
    CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)SC)O)O)O)CC3=CC=C(C=C3)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Lx2761

    2. N-(1-((2-(dimethylamino)ethyl)amino)-2-methyl-1-oxopropan-2-yl)-4-(4-(2-methyl-5-(3,4,5-trihydroxy-6-(methylthio)tetrahydro-2h-pyran-2-yl)benzyl)phenyl)butanamide

    2.2.2 Depositor-Supplied Synonyms

    1. Lx2761

    2. 1610954-97-6

    3. Lx-2761

    4. Chembl4074614

    5. Schembl15741132

    6. Bdbm176714

    7. Ex-a2828

    8. Ac-31562

    9. Hy-101122

    10. Cs-0020883

    11. A903438

    12. N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide

    13. N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2s,3r,4r,5s,6r)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide

    14. Us9688710, 136 N-(1-((2-(dimethylamino)ethyl)amino)-2-methyl-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2h-pyran-2-yl)benzyl)phenyl)butanamide

    2.3 Create Date
    2014-07-21
    3 Chemical and Physical Properties
    Molecular Weight 601.8 g/mol
    Molecular Formula C32H47N3O6S
    XLogP32.5
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count13
    Exact Mass601.31855740 g/mol
    Monoisotopic Mass601.31855740 g/mol
    Topological Polar Surface Area157 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity852
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1