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    Furaprevir

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    2D Structure
    Also known as: Furaprevir [inn], Tg-2349, 0umm44reu9, 1435923-88-8, Unii-0umm44reu9, Tg 2349
    Molecular Formula
    C47H56N6O10S
    Molecular Weight
    897.0  g/mol
    InChI Key
    GZRNOYTVBWWFLJ-NTPALUMKSA-N
    FDA UNII
    0UMM44REU9
    Furaprevir is under investigation in clinical trial NCT01523990 (A Study to Evaluate the Safety, Tolerability, and PK in Healthy Volunteers and HCV Genotype 1 Infected Patients).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
    2.1.2 InChI
    InChI=1S/C47H56N6O10S/c1-28(2)60-32-21-19-29(20-22-32)40-49-38-34-16-11-12-18-37(34)63-39(38)42(50-40)61-33-25-36-41(54)51-47(44(56)52-64(58,59)46(3)23-24-46)26-30(47)13-7-5-4-6-8-17-35(43(55)53(36)27-33)48-45(57)62-31-14-9-10-15-31/h7,11-13,16,18-22,28,30-31,33,35-36H,4-6,8-10,14-15,17,23-27H2,1-3H3,(H,48,57)(H,51,54)(H,52,56)/b13-7-/t30-,33-,35+,36+,47-/m1/s1
    2.1.3 InChI Key
    GZRNOYTVBWWFLJ-NTPALUMKSA-N
    2.1.4 Canonical SMILES
    CC(C)OC1=CC=C(C=C1)C2=NC3=C(C(=N2)OC4CC5C(=O)NC6(CC6C=CCCCCCC(C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)NS(=O)(=O)C8(CC8)C)OC9=CC=CC=C93
    2.1.5 Isomeric SMILES
    CC(C)OC1=CC=C(C=C1)C2=NC3=C(C(=N2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)NS(=O)(=O)C8(CC8)C)OC9=CC=CC=C93
    2.2 Other Identifiers
    2.2.1 UNII
    0UMM44REU9
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Furaprevir [inn]

    2. Tg-2349

    3. 0umm44reu9

    4. 1435923-88-8

    5. Unii-0umm44reu9

    6. Tg 2349

    7. Furaprevir [who-dd]

    8. Schembl6857175

    9. Chembl4297647

    10. Glxc-25529

    11. Db12785

    12. Q27237271

    13. Cyclopentyl N-[(1s,4r,6s,7z,14s,18r)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

    2.4 Create Date
    2011-04-25
    3 Chemical and Physical Properties
    Molecular Weight 897.0 g/mol
    Molecular Formula C47H56N6O10S
    XLogP37.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count11
    Exact Mass896.37786318 g/mol
    Monoisotopic Mass896.37786318 g/mol
    Topological Polar Surface Area217 Ų
    Heavy Atom Count64
    Formal Charge0
    Complexity1860
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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