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    AL01211

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    2D Structure
    Also known as: Schembl16586788, Al01211, Al-01211, N-[(1r,2r)-2-(3-chloro-4-cyclopropoxyphenyl)-2-hydroxy-1-(pyrrolidinylmethyl)ethyl]-2-(6-chloro(2-naphthyl))-2-(hydroxyimino)acetamide
    Molecular Formula
    C28H29Cl2N3O4
    Molecular Weight
    542.4  g/mol
    InChI Key
    KKPICUXVKQINHS-CBVQJHSZSA-N
    FDA UNII
    T6GUK68SDC
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2E)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-hydroxyiminoacetamide
    2.1.2 InChI
    InChI=1S/C28H29Cl2N3O4/c29-21-7-5-17-13-19(4-3-18(17)14-21)26(32-36)28(35)31-24(16-33-11-1-2-12-33)27(34)20-6-10-25(23(30)15-20)37-22-8-9-22/h3-7,10,13-15,22,24,27,34,36H,1-2,8-9,11-12,16H2,(H,31,35)/b32-26+/t24-,27-/m1/s1
    2.1.3 InChI Key
    KKPICUXVKQINHS-CBVQJHSZSA-N
    2.1.4 Canonical SMILES
    C1CCN(C1)CC(C(C2=CC(=C(C=C2)OC3CC3)Cl)O)NC(=O)C(=NO)C4=CC5=C(C=C4)C=C(C=C5)Cl
    2.1.5 Isomeric SMILES
    C1CCN(C1)C[C@H]([C@@H](C2=CC(=C(C=C2)OC3CC3)Cl)O)NC(=O)/C(=N/O)/C4=CC5=C(C=C4)C=C(C=C5)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    T6GUK68SDC
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Schembl16586788

    2. Al01211

    3. Al-01211

    4. N-[(1r,2r)-2-(3-chloro-4-cyclopropoxyphenyl)-2-hydroxy-1-(pyrrolidinylmethyl)ethyl]-2-(6-chloro(2-naphthyl))-2-(hydroxyimino)acetamide

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 542.4 g/mol
    Molecular Formula C28H29Cl2N3O4
    XLogP36.4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area94.4
    Heavy Atom Count37
    Formal Charge0
    Complexity806
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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