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    CAS 96034-64-9

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 96034-64-9, Side chain for meropenem, (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine, (4-nitrophenyl)methyl (2s,4s)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate, 2s cis pnb(side chain), (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)pyrrolidine
    Molecular Formula
    C15H19N3O5S
    Molecular Weight
    353.4  g/mol
    InChI Key
    VGLBNJWGUYQZHD-STQMWFEESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1
    2.1.3 InChI Key
    VGLBNJWGUYQZHD-STQMWFEESA-N
    2.1.4 Canonical SMILES
    CN(C)C(=O)C1CC(CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S
    2.1.5 Isomeric SMILES
    CN(C)C(=O)[C@@H]1C[C@@H](CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 96034-64-9

    2. Side Chain For Meropenem

    3. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

    4. (4-nitrophenyl)methyl (2s,4s)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

    5. 2s Cis Pnb(side Chain)

    6. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)pyrrolidine

    7. Schembl336792

    8. Dtxsid20446628

    9. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto -1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

    10. Amy33366

    11. Bcp22934

    12. Mfcd08063348

    13. Zinc16696702

    14. Akos015919512

    15. Akos025395654

    16. Ac-5311

    17. Cs-w006146

    18. (2s,4s)-2-(dimethylaminocarblnyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidine

    19. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidine

    20. (2s,4s)-4-nitrobenzyl2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate

    21. As-13574

    22. N0828

    23. 034d649

    24. A845535

    25. Q-101434

    26. (4s)-1-(4-nitrobenzyloxycarbonyl)-4-mercapto-n,n-dimethyl-l-prolinamide

    27. (2s,4s)-1-(p-nitrobenzyloxycarbonyl)-2-dimethylcarbamoyl-4-mercaptopyrrolidine

    28. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(pnitrobenzyloxycarbonyl)-1-pyrrolidine

    29. (2s,4s)-2-(dimethylcarbamoyl)-4-mercapto-1-pyrrolidinecarboxylic Acid 4-nitrobenzyl Ester

    30. (2s,4s)-2-dimethylcarbamoyl-1-(4-nitrobenzyloxycarbonyl)-4-mercaptopyrrolidine

    31. (2s,4s)-dimethylcarbamoyl-1-(4-nitrobenzyloxycarbonyl)-4-mercaptopyrrolidine

    32. (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanyl-pyrrolidine-1-carboxylate

    33. 4-nitrobenzyl (2s,4s)-2-(dimethylcarbamoyl)-4-mercapto-1-pyrrolidinecarboxylate

    34. 4-nitrobenzyl (2s,4s)-2-[(dimethylamino)carbonyl]-4- Mercaptopyrrolidine-1-carboxylate

    35. 4-nitrobenzyl (2s,4s)-2-[(dimethylamino)carbonyl]-4-mercaptopyrrolidine-1-carboxylate

    36. (2s,4s)-2-dimethylcarbamoyl-4-mercapto-pyrrolidine-1-carboxylic Acid 4-nitro-benzyl Ester;(2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidine

    37. 1-pyrrolidinecarboxylic Acid, 2-[(dimethylamino)carbonyl]-4-mercapto-,(4-nitrophenyl)methyl Ester, (2s,4s)-

    38. 4-nitrobenzyl (2s,4s)-2-(dimethylcarbamoyl)-4-sulfanyl-1-pyrrolidinecarboxylate, Antibiotic For Culture Media Use Only

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 353.4 g/mol
    Molecular Formula C15H19N3O5S
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass353.10454189 g/mol
    Monoisotopic Mass353.10454189 g/mol
    Topological Polar Surface Area96.7 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity488
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1