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    Technical details about LCZ 696, learn more about the structure, uses, toxicity, action, side effects and more

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    LCZ 696

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    DIGITAL CONTENT

    GLOBAL SALES INFORMATION

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    2D Structure
    Also known as: A14206
    Molecular Formula
    C48H64N6Na3O11+3
    Molecular Weight
    970.0  g/mol
    InChI Key
    ACXLNSLRLQLEAL-HWSDWTSLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    trisodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
    2.1.2 InChI
    InChI=1S/C24H29N5O3.C24H29NO5.3Na.3H2O/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23;1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;;;;;;/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28);4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;3*1H2/q;;3*+1;;;/t22-;17-,21+;;;;;;/m01....../s1
    2.1.3 InChI Key
    ACXLNSLRLQLEAL-HWSDWTSLSA-N
    2.1.4 Canonical SMILES
    CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O.CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O.O.O.O.[Na+].[Na+].[Na+]
    2.1.5 Isomeric SMILES
    CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O.CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O.O.O.O.[Na+].[Na+].[Na+]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. A14206

    2.3 Create Date
    2013-04-19
    3 Chemical and Physical Properties
    Molecular Weight 970.0 g/mol
    Molecular Formula C48H64N6Na3O11+3
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count22
    Exact Mass969.43261472 g/mol
    Monoisotopic Mass969.43261472 g/mol
    Topological Polar Surface Area208 Ų
    Heavy Atom Count68
    Formal Charge3
    Complexity1160
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count8