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    Apimostinel

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1421866-48-9, Nrx-1074, Apimostinel [usan], Ttt1f11fzb, Apimostinel (usan), (2r)-1-[(2s)-1-[(2s,3r)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-n-[(2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-benzylpyrrolidine-2-carboxamide
    Molecular Formula
    C25H37N5O6
    Molecular Weight
    503.6  g/mol
    InChI Key
    DVBUEXCIEIAXPM-PJUQSVSOSA-N
    FDA UNII
    TTT1F11FZB
    NRX-1074 has been used in trials studying the treatment of Schizophrenia.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-benzylpyrrolidine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1
    2.1.3 InChI Key
    DVBUEXCIEIAXPM-PJUQSVSOSA-N
    2.1.4 Canonical SMILES
    CC(C(C(=O)N1CCCC1C(=O)N2CCCC2(CC3=CC=CC=C3)C(=O)NC(C(C)O)C(=O)N)N)O
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@@]2(CC3=CC=CC=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O
    2.2 Other Identifiers
    2.2.1 UNII
    TTT1F11FZB
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1421866-48-9

    2. Nrx-1074

    3. Apimostinel [usan]

    4. Ttt1f11fzb

    5. Apimostinel (usan)

    6. (2r)-1-[(2s)-1-[(2s,3r)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-n-[(2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-benzylpyrrolidine-2-carboxamide

    7. Threonyl-prolyl-2r-(2-benzyl)-prolyl-threonine Amide

    8. L-threoninamide, L-threonyl-l-prolyl-2-(phenylmethyl)-l-prolyl-

    9. Unii-ttt1f11fzb

    10. Apimostinel [inn]

    11. Apimostinel [who-dd]

    12. Chembl3989872

    13. Schembl14682282

    14. Nrx1074

    15. Dtxsid101031863

    16. Agn-241660

    17. Db11784

    18. Hy-102053

    19. Cs-0022853

    20. D11299

    21. Q27290341

    22. L-threonyl-l-prolyl-2-benzyl-l-prolyl-l-threoninamide N-methyl-d-aspartate

    2.4 Create Date
    2013-03-21
    3 Chemical and Physical Properties
    Molecular Weight 503.6 g/mol
    Molecular Formula C25H37N5O6
    XLogP3-1
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count9
    Exact Mass503.27438392 g/mol
    Monoisotopic Mass503.27438392 g/mol
    Topological Polar Surface Area179 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity834
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1