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    CAS 491878-06-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 491878-06-9, Doripenem side-chain, Acs-pnz-pyrrolidyl-(boc)-nso2nh2, (4-nitrophenyl)methyl (2s,4s)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate, (2s,4s)-4-nitrobenzyl 4-(acetylthio)-2-(((tert-butoxycarbonyl)(sulfamoyl)amino)methyl)pyrrolidine-1-carboxylate, Doripenem side chain
    Molecular Formula
    C20H28N4O9S2
    Molecular Weight
    532.6  g/mol
    InChI Key
    JECWBBGYVBPHIH-IRXDYDNUSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C20H28N4O9S2/c1-13(25)34-17-9-16(10-23(35(21,30)31)19(27)33-20(2,3)4)22(11-17)18(26)32-12-14-5-7-15(8-6-14)24(28)29/h5-8,16-17H,9-12H2,1-4H3,(H2,21,30,31)/t16-,17-/m0/s1
    2.1.3 InChI Key
    JECWBBGYVBPHIH-IRXDYDNUSA-N
    2.1.4 Canonical SMILES
    CC(=O)SC1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CN(C(=O)OC(C)(C)C)S(=O)(=O)N
    2.1.5 Isomeric SMILES
    CC(=O)S[C@H]1C[C@H](N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CN(C(=O)OC(C)(C)C)S(=O)(=O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 491878-06-9

    2. Doripenem Side-chain

    3. Acs-pnz-pyrrolidyl-(boc)-nso2nh2

    4. (4-nitrophenyl)methyl (2s,4s)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate

    5. (2s,4s)-4-nitrobenzyl 4-(acetylthio)-2-(((tert-butoxycarbonyl)(sulfamoyl)amino)methyl)pyrrolidine-1-carboxylate

    6. Doripenem Side Chain

    7. Schembl194976

    8. Dtxsid50659603

    9. Mfcd14635210

    10. Zinc91302265

    11. Akos015895484

    12. Ks-5275

    13. Ac-22271

    14. Cs-0154992

    15. 878a069

    16. A827669

    17. Q-101439

    18. N-(tert-butoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate

    19. (2s,4s)-4-acetylsulfanyl-2-(n-sulfamoyl-tert-butoxycarboxamidomethyl)pyrrolidine-1-carboxylic Acid=4-nitrobenzyl

    20. (4-nitrophenyl)methyl (2s,4s)-4-(acetylsulfanyl)-2-{[(tert-butoxycarbonyl)(sulfamoyl)amino]methyl}pyrrolidine-1-carboxylate

    21. 1-pyrrolidinecarboxylic Acid,4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, (4-nitrophenyl)methyl Ester, (2s,4s)-

    22. 4-nitrobenzyl (2s,4s)-4-acetylthio-2-((n-sulfamoyl-n-boc-amino)methyl)pyrrolidine-1-carboxylate

    2.3 Create Date
    2010-01-27
    3 Chemical and Physical Properties
    Molecular Weight 532.6 g/mol
    Molecular Formula C20H28N4O9S2
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count10
    Exact Mass532.12977083 g/mol
    Monoisotopic Mass532.12977083 g/mol
    Topological Polar Surface Area216 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity903
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1