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    153773-82-1

    PharmaCompass
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    2D Structure
    Also known as: Invanz, 153773-82-1, Ertapenem sodium salt, Mk-826, Chebi:60070, Mk-0826
    Molecular Formula
    C22H24N3NaO7S
    Molecular Weight
    497.5  g/mol
    InChI Key
    ZXNAQFZBWUNWJM-HRXMHBOMSA-M
    A carbapenem derivative antibacterial agent that is more stable to renal dehydropeptidase I than IMIPENEM, but does not need to be given with an enzyme inhibitor such as CILASTATIN. It is used in the treatment of Gram-positive and Gram-negative bacterial infections including intra-abdominal infections, acute gynecological infections, complicated urinary tract infections, skin infections, and respiratory tract infections. It is also used to prevent infection in colorectal surgery.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate
    2.1.2 InChI
    InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1
    2.1.3 InChI Key
    ZXNAQFZBWUNWJM-HRXMHBOMSA-M
    2.1.4 Canonical SMILES
    CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)O)C(C)O.[Na+]
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)O)[C@@H](C)O.[Na+]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Ertapenem

    2. Invanoz

    3. Invanz

    2.2.2 Depositor-Supplied Synonyms

    1. Invanz

    2. 153773-82-1

    3. Ertapenem Sodium Salt

    4. Mk-826

    5. Chebi:60070

    6. Mk-0826

    7. L-749345

    8. Invanz (tn)

    9. Ertapenem Sodium (usan)

    10. Chembl1232

    11. Schembl102761

    12. Bdbm50248009

    13. Mfcd09475566

    14. Cs-8020

    15. Zd-4433

    16. As-84039

    17. Hy-13625

    18. D04049

    19. Sodium 3-((2s,4s)-4-(((4r,5s,6s)-2-carboxy-6-((r)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl)thio)pyrrolidine-2-carboxamido)benzoate

    20. Sodium 3-[(2s,4s)-4-{[(4r,5s,6s)-2-carboxy-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl}pyrrolidine-2-amido]benzoate

    21. Sodium;3-[[(2s,4s)-4-[[(4r,5s,6s)-2-carboxy-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate

    2.3 Create Date
    2008-02-05
    3 Chemical and Physical Properties
    Molecular Weight 497.5 g/mol
    Molecular Formula C22H24N3NaO7S
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count7
    Exact Mass497.12326557 g/mol
    Monoisotopic Mass497.12326557 g/mol
    Topological Polar Surface Area184 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity900
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Drug Indication

    * Treatment:

    Treatment of the following infections when caused by bacteria known or very likely to be susceptible to ertapenem and when parenteral therapy is required:

    - intra-abdominal infections;

    - community-acquired pneumonia;

    - acute gynaecological infections;

    - diabetic foot infections of the skin and soft tissue.

    * Prevention:

    Invanz is indicated in adults for the prophylaxis of surgical site infection following elective colorectal surgery.

    Consideration should be given to official guidance on the appropriate use of antibacterial agents.

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

    5.2 FDA Pharmacological Classification
    5.2.1 Pharmacological Classes
    Penem Antibacterial [EPC]; Carbapenems [CS]
    5.3 ATC Code

    J01DH03