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    CAS 1007882-23-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1007882-23-6, Hcv-in-30, (2s,2's)-di-tert-butyl 2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1h-imidazole-5,2-diyl))bis(pyrrolidine-1-carboxylate), Cid 24898407, Tert-butyl (2s)-2-[5-[4-[4-[2-[(2s)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1h-imidazol-2-yl]pyrrolidine-1-carboxylate, (2s,2's)-2,2'-([1,1'-biphenyl]-4,4'-diyldi-1h-imidazole-5,2-diyl)bis-1-pyrrolidinecarboxylic acid 1,1'-bis(1,1-dimethylethyl) ester
    Molecular Formula
    C36H44N6O4
    Molecular Weight
    624.8  g/mol
    InChI Key
    WPMTYMFNINZZHE-KYJUHHDHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C36H44N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)31-37-21-27(39-31)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28-22-38-32(40-28)30-10-8-20-42(30)34(44)46-36(4,5)6/h11-18,21-22,29-30H,7-10,19-20H2,1-6H3,(H,37,39)(H,38,40)/t29-,30-/m0/s1
    2.1.3 InChI Key
    WPMTYMFNINZZHE-KYJUHHDHSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)OC(C)(C)C
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)OC(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1007882-23-6

    2. Hcv-in-30

    3. (2s,2's)-di-tert-butyl 2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1h-imidazole-5,2-diyl))bis(pyrrolidine-1-carboxylate)

    4. Cid 24898407

    5. Tert-butyl (2s)-2-[5-[4-[4-[2-[(2s)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1h-imidazol-2-yl]pyrrolidine-1-carboxylate

    6. (2s,2's)-2,2'-([1,1'-biphenyl]-4,4'-diyldi-1h-imidazole-5,2-diyl)bis-1-pyrrolidinecarboxylic Acid 1,1'-bis(1,1-dimethylethyl) Ester

    7. 1-pyrrolidinecarboxylic Acid, 2,2'-([1,1'-biphenyl]-4,4'-diyldi-1h-imidazole-5,2-diyl)bis-, 1,1'-bis(1,1-dimethylethyl) Ester, (2s,2's)-

    8. Schembl753302

    9. Chembl3128081

    10. Amy8889

    11. Dtxsid401045122

    12. Mfcd28404669

    13. Zinc59181229

    14. Akos032949640

    15. Ac-28959

    16. Ds-10996

    17. Hy-136267

    18. Cs-0121089

    19. (2s,2's)-1-pyrrolidinecarboxylic Acid,2,2'-([1,1'-biphenyl]-4,4'- Diyldi-1h-imidazole-5,2-diyl)bis-,1,1'-bis(1,1-dimethylethyl) Ester

    20. (2s,2's)-2,2'-[(1,1'-biphenyl)-4,4'-diyldi-1h-imidazole-5,2-diyl]bis-1-pyrrolidinecarboxylic Acid ,1,1'-bis(1,1-dimethylethyl) Ester

    21. (2s,2s)-2,2-([1,1-biphenyl]-4,4-diyldi-1h-imidazole-5,2-diyl)bis-1-pyrrolidinecarboxylic Acid 1,1-bis(1,1-dimethylethyl) Este

    22. 1-pyrrolidinecarboxylic Acid,2,2'-([1,1'-biphenyl]-4,4'-diyldi-1h-imidazole-5,2-diyl)bis-,1,1'-bis(1,1-dimethylethyl)ester,(2s,2's)-

    23. Bis(2-methyl-2-propanyl) (2s,2's)-2,2'-[4,4'-biphenyldiylbis(1h-imidazole-5,2-diyl)]di(1-pyrrolidinecarboxylate)

    24. Bis(2-methyl-2-propanyl)(2s,2's)-2,2'-[4,4'-biphenyldiylbis(1h-imidazole-4,2-diyl)]di(1-pyrrolidinecarboxylate)

    25. Di-tert-butyl (2s,2\'s)-2,2\'-(4,4\'-biphenyldiylbis(1h-imidazole-5,2-diyl))di(1-pyrrolidinecarboxylate)

    26. Di-tert-butyl 2,2'-([1,1'-biphenyl]-4,4'-diylbis(1h-imidazole-5,2-diyl))(2s,2's)-bis(pyrrolidine-1-carboxylate)

    27. Tert-butyl (2s)-2-[5-[4-[4-[2-[(2s)-1-tert-butoxycarbonylpyrrolidin-2-yl]-1h-imidazol-5-yl]phenyl]phenyl]-1h-imidazol-2-yl]pyrrolidine-1-carboxylate

    2.3 Create Date
    2008-09-22
    3 Chemical and Physical Properties
    Molecular Weight 624.8 g/mol
    Molecular Formula C36H44N6O4
    XLogP35.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass624.34240391 g/mol
    Monoisotopic Mass624.34240391 g/mol
    Topological Polar Surface Area116 Ų
    Heavy Atom Count46
    Formal Charge0
    Complexity962
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1