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    Sovaprevir

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    2D Structure
    Also known as: 1001667-23-7, Sovaprevir [usan], Ach-0141625, 2nd9v3mn6o, Ach-1625, Sovaprevir (usan)
    Molecular Formula
    C43H53N5O8S
    Molecular Weight
    800.0  g/mol
    InChI Key
    MHFMTUBUVQZIRE-WINRQGAFSA-N
    FDA UNII
    2ND9V3MN6O
    Sovaprevir has been investigated for the treatment of Hepatitis C, Chronic.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1
    2.1.3 InChI Key
    MHFMTUBUVQZIRE-WINRQGAFSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(CC(=O)N1CCCCC1)C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
    2.1.5 Isomeric SMILES
    CC(C)(C)[C@H](CC(=O)N1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
    2.2 Other Identifiers
    2.2.1 UNII
    2ND9V3MN6O
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1001667-23-7

    2. Sovaprevir [usan]

    3. Ach-0141625

    4. 2nd9v3mn6o

    5. Ach-1625

    6. Sovaprevir (usan)

    7. 2-pyrrolidinecarboxamide, N-[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-1-[(2s)-3,3-dimethyl-1-oxo-2-[2-oxo-2-(1-piperidinyl)ethyl]butyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (2s,4r)-

    8. Sovaprevir [usan:inn]

    9. Unii-2nd9v3mn6o

    10. Sovaprevir [inn]

    11. Prodrug Of Ach-1095

    12. Sovaprevir [who-dd]

    13. Schembl1462843

    14. Chembl2105750

    15. Dtxsid00142994

    16. Chebi:177769

    17. Db12069

    18. (2s,4r)-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2s)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

    19. D10166

    20. Q16892599

    21. (2s,4r)-1-((2s)-2-tert-butyl-4-oxo-4-(piperidin-1-yl)butanoyl)-n-((1r,2s)-1-((cyclopropanesulfonyl)carbamoyl)-2-ethenylcyclopropyl)-4-((7-methoxy-2-phenylquinolin-4-yl)oxy)pyrrolidine-2-carboxamide

    22. (2s,4r)-1-((s)-2-(tert-butyl)-4-oxo-4-(piperidin-1-yl)butanoyl)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-4-((7-methoxy-2-phenylquinolin-4-yl)oxy)pyrrolidine-2-carboxamide

    23. (2s,4r)-1-((s)-2-tert-butyl-4-oxo-4-(piperidin-1-yl)butanoyl)-n-((1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinylcyclopropyl)-4-(7-methoxy-2-phenylquinolin-4-yloxy)pyrrolidine-2-carboxamide

    24. (2s,4r)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-ethenylcyclopropyl)-1-((2s)- 3,3-dimethyl-2-(2-oxo-2-(piperidin-1-yl)ethyl)butanoyl)-4-((7-methoxy-2-phenylquinolin- 4-yl)oxy)pyrrolidine-2-carboxamide

    25. (2s,4r)-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2s)-3,3-dimethyl-2-[2-oxo-2-(1-piperidyl)ethyl]butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

    26. (2s,4r)-n-[(1r,2s)-1-(cyclopropylsulonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2s)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

    27. 2-pyrrolidinecarboxamide, N-((1r,2s)-1-(((cyclopropylsulfonyl)amino)carbonyl)-2- Ethenylcyclopropyl)-1-((2s)-3,3-dimethyl-1-oxo-2-(2-oxo-2-(1-piperidinyl)ethyl)butyl)-4-

    2.4 Create Date
    2011-09-26
    3 Chemical and Physical Properties
    Molecular Weight 800.0 g/mol
    Molecular Formula C43H53N5O8S
    XLogP35.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count14
    Exact Mass799.36148484 g/mol
    Monoisotopic Mass799.36148484 g/mol
    Topological Polar Surface Area173 Ų
    Heavy Atom Count57
    Formal Charge0
    Complexity1610
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1