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    CAS 442847-66-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 442847-66-7, Thienamycin p-nitrobenzylester hydrochloride, Thienamycin p-nitrobenzyl ester with n-methylpyrrolidinone, Thienamycin p-nitrobenzyl ester, n-methylpyrrolidinone hcl, (4-nitrophenyl)methyl (5r,6s)-3-[(2-aminoethyl)sulfanyl]-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 1-methylpyrrolidin-2-one hydrochloride, Akos025402088
    Molecular Formula
    C23H31ClN4O7S
    Molecular Weight
    543.0  g/mol
    InChI Key
    RISUKBNXUNVOJK-OSSMXLPMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-methylpyrrolidin-2-one;(4-nitrophenyl)methyl (5R,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride
    2.1.2 InChI
    InChI=1S/C18H21N3O6S.C5H9NO.ClH/c1-10(22)15-13-8-14(28-7-6-19)16(20(13)17(15)23)18(24)27-9-11-2-4-12(5-3-11)21(25)26;1-6-4-2-3-5(6)7;/h2-5,10,13,15,22H,6-9,19H2,1H3;2-4H2,1H3;1H/t10-,13-,15-;;/m1../s1
    2.1.3 InChI Key
    RISUKBNXUNVOJK-OSSMXLPMSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 442847-66-7

    2. Thienamycin P-nitrobenzylester Hydrochloride

    3. Thienamycin P-nitrobenzyl Ester With N-methylpyrrolidinone

    4. Thienamycin P-nitrobenzyl Ester, N-methylpyrrolidinone Hcl

    5. (4-nitrophenyl)methyl (5r,6s)-3-[(2-aminoethyl)sulfanyl]-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 1-methylpyrrolidin-2-one Hydrochloride

    6. Akos025402088

    7. Ac-4679

    8. 1-methylpyrrolidin-2-one;(4-nitrophenyl)methyl (5r,6s)-3-(2-aminoethylsulfanyl)-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride

    9. 4-nitrobenzyl (5r,6s)-3-((2-aminoethyl)thio)-6-((r)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate--1-methylpyrrolidin-2-one

    10. 4-nitrobenzyl (5r,6s)-3-((2-aminoethyl)thio)-6-((r)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate--1-methylpyrrolidin-2-one Hydrochloride

    2.3 Create Date
    2011-11-16
    3 Chemical and Physical Properties
    Molecular Weight 543.0 g/mol
    Molecular Formula C23H31ClN4O7S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count8
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area184
    Heavy Atom Count36
    Formal Charge0
    Complexity761
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3