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    Sacubitril

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    2D Structure
    Also known as: Sacubitril sodium, 149690-05-1, Ahu-377 sodium, Sacubitril (sodium), Mop72gep8z, Sodium;4-[[(2s,4r)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
    Molecular Formula
    C24H28NNaO5
    Molecular Weight
    433.5  g/mol
    InChI Key
    RRTBVEJIZWGATF-JKSHRDEXSA-M
    FDA UNII
    MOP72GEP8Z
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
    2.1.2 InChI
    InChI=1S/C24H29NO5.Na/c1-3-30-24(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;/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/q;+1/p-1/t17-,21+;/m1./s1
    2.1.3 InChI Key
    RRTBVEJIZWGATF-JKSHRDEXSA-M
    2.1.4 Canonical SMILES
    CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].[Na+]
    2.1.5 Isomeric SMILES
    CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    MOP72GEP8Z
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Sacubitril Sodium

    2. 149690-05-1

    3. Ahu-377 Sodium

    4. Sacubitril (sodium)

    5. Mop72gep8z

    6. Sodium;4-[[(2s,4r)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate

    7. Unii-mop72gep8z

    8. Sacubitril Sodium Salt

    9. Sacubitril Sodium [mi]

    10. Schembl21239956

    11. Dtxsid90164362

    12. Hy-15407b

    13. (1,1'-biphenyl)-4-pentanoic Acid, Gamma-((3-carboxy-1-oxopropyl)amino)-alpha-methyl-, 4-ethyl Ester, Sodium Salt (1:1), (alphar,gammas)-

    14. Cs-0079358

    15. A937423

    16. Q27284149

    17. (1,1'-biphenyl)-4-pentanoic Acid, .gamma.-((3-carboxy-1-oxopropyl)amino)-.alpha.-methyl-, 4-ethyl Ester, Sodium Salt (1:1), (.alpha.r,.gamma.s)-

    18. Sodium 4-(((2s,4r)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoate

    2.4 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 433.5 g/mol
    Molecular Formula C24H28NNaO5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count12
    Exact Mass433.18651728 g/mol
    Monoisotopic Mass433.18651728 g/mol
    Topological Polar Surface Area95.5 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity556
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2