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    Ratutrelvir

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Ratutrelvir [inn], Trx01, Trx-01, Schembl25564663, Schembl30693746, Gtpl13737
    Molecular Formula
    C27H32F3N5O4
    Molecular Weight
    547.6  g/mol
    InChI Key
    VVIHXCHAXVESGZ-MXEWLHNESA-N
    FDA UNII
    VR2S5588W2
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2S,5S)-N-[(1S)-1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    2.1.2 InChI
    InChI=1S/C27H32F3N5O4/c1-25(2,3)20(34-24(39)27(28,29)30)23(38)35-12-16-18(26(16,4)5)19(35)22(37)32-13(11-31)10-15-14-8-6-7-9-17(14)33-21(15)36/h6-9,13,15-16,18-20H,10,12H2,1-5H3,(H,32,37)(H,33,36)(H,34,39)/t13-,15?,16-,18-,19-,20+/m0/s1
    2.1.3 InChI Key
    VVIHXCHAXVESGZ-MXEWLHNESA-N
    2.2 Other Identifiers
    2.2.1 UNII
    VR2S5588W2
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ratutrelvir [inn]

    2. Trx01

    3. Trx-01

    4. Schembl25564663

    5. Schembl30693746

    6. Gtpl13737

    7. Vr2s5588w2

    8. Example 1 [wo2023093834a1]

    9. (1r,2s,5s)-n-[(1s)-1-cyano-2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-3-[(2s)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

    10. (1r,2s,5s)-n-{(1s)-1-cyano-2-[(3rs)-2-oxo-2,3-dihydro-1h-indol-3-yl]ethyl}-3-[(2s)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

    11. 2929236-94-0

    12. 3-azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1s)-1-cyano-2-(2,3-dihydro-2-oxo-1h-indol-3-yl)ethyl]-3-[(2s)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-, (1r,2s,5s)-

    2.4 Create Date
    2024-02-03
    3 Chemical and Physical Properties
    Molecular Weight 547.6 g/mol
    Molecular Formula C27H32F3N5O4
    XLogP33.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area131
    Heavy Atom Count39
    Formal Charge0
    Complexity1090
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1