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    Rapastinel

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 117928-94-6, Tppt-amide, Glyx 13, Glyx13, Glyx-13, Rapastinelum
    Molecular Formula
    C18H31N5O6
    Molecular Weight
    413.5  g/mol
    InChI Key
    GIBQQARAXHVEGD-BSOLPCOYSA-N
    FDA UNII
    6A1X56B95E
    Rapastinel has been used in trials studying the treatment of Depressive Disorder, Major and Obsessive-Compulsive Disorder (OCD).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1
    2.1.3 InChI Key
    GIBQQARAXHVEGD-BSOLPCOYSA-N
    2.1.4 Canonical SMILES
    CC(C(C(=O)N1CCCC1C(=O)N2CCCC2C(=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@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O
    2.2 Other Identifiers
    2.2.1 UNII
    6A1X56B95E
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Glyx-13 Peptide

    2. Tppt-amide

    2.3.2 Depositor-Supplied Synonyms

    1. 117928-94-6

    2. Tppt-amide

    3. Glyx 13

    4. Glyx13

    5. Glyx-13

    6. Rapastinelum

    7. L-threoninamide, L-threonyl-l-prolyl-l-prolyl-

    8. Glyx-13 Trifluoroacetate

    9. 6a1x56b95e

    10. (2s)-1-[(2s)-1-[(2s,3r)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-n-[(2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

    11. Glyx-13 Peptide

    12. Rapastinel [usan:inn]

    13. Unii-6a1x56b95e

    14. (s)-n-((2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl)-1-((s)-1-((2s,3r)-2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

    15. Glyx13;rapastinel

    16. Rapastinel(glyx-13)

    17. Thr-pro-pro-thr-nh2

    18. Rapastinel [inn]

    19. Rapastinel [usan]

    20. Rapastinel (glyx-13)

    21. Rapastinel [who-dd]

    22. Schembl1668190

    23. Chembl3544917

    24. Ex-a794

    25. Dtxsid501030481

    26. Mfcd12912477

    27. S6907

    28. Zinc71773625

    29. Akos024457610

    30. Cs-5507

    31. Db11801

    32. Ncgc00485669-01

    33. Ac-32874

    34. As-55920

    35. Hy-16728

    36. L-threonyl-l-prolyl-l-prolyl-l-threoninamide

    37. Q5513673

    38. (s)-1-(l-threonyl-l-prolyl)-n-((2s,3r)-1-amino-3-hydroxy-1-oxobutan-2-yl)pyrrolidine-2-carboxamide

    2.4 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 413.5 g/mol
    Molecular Formula C18H31N5O6
    XLogP3-2.8
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass413.22743373 g/mol
    Monoisotopic Mass413.22743373 g/mol
    Topological Polar Surface Area179 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity659
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1