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Also known as: 85960-17-4, Sodium;(z)-7-[(2r)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1s)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate;(5r,6s)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, Imipenem + cilastatin, Imipenem-cilastatin sodium, Imipenem-cilastatin sodium mixt., Dtxsid60873393

Molecular Formula

C₂₈H₄₂N₅NaO₉S₂

Molecular Weight

679.8 g/mol

InChI Key

VEVHCKVFLWYWCN-KJWPAVRRSA-M

Combination of imipenem and cilastatin that is used in the treatment of bacterial infections; cilastatin inhibits renal dehydropeptidase I to prolong the half-life and increase the tissue penetration of imipenem, enhancing its efficacy as an anti-bacterial agent.

1 2D Structure

Thienam

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate;(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C16H26N2O5S.C12H17N3O4S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);/q;;+1/p-1/b12-6-;;/t10-,11+;6-,7-,9-;/m11./s1

2.1.3 InChI Key

VEVHCKVFLWYWCN-KJWPAVRRSA-M

2.1.4 Canonical SMILES

CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)[O-])C.[Na+]

2.1.5 Isomeric SMILES

C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)[O-])C.[Na+]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Cilastatin, Imipenem

2. Cilastatin, Imipenem Drug Combination

3. Imipenem - Cilastatin

4. Imipenem - Cilastatin Sodium

5. Imipenem Cilastatin

6. Imipenem Cilastatin Sodium

7. Imipenem Cilastatin, Sodium Salt

8. Imipenem-cilastatin

9. Imipenem-cilastatin Sodium

10. Imipenem-cilastatin, Sodium Salt

11. Mk 0787 Mk 0791 Mixture

12. Mk 0787-mk 0791 Mixture

13. Mk 787 Mk 791 Mixture

14. Mk 787-mk 791 Mixture

15. Primaxin

16. Thienam

17. Tienam 500

18. Zienam

2.2.2 Depositor-Supplied Synonyms

1. 85960-17-4

2. Sodium;(z)-7-[(2r)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1s)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate;(5r,6s)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid

3. Imipenem + Cilastatin

4. Imipenem-cilastatin Sodium

5. Imipenem-cilastatin Sodium Mixt.

6. Dtxsid60873393

7. Mfcd01744417

8. Cilastatin Sodium Mixture With Imipenem

9. Imipenem Combination With Cilastatin Sodium

10. Mk-0787 / Mk-0791 (1:1)

11. 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic Acid, 6-(1-hydroxyethyl)-3-((2-((iminomethyl)amino)ethyl)amino)-7-oxo-, (5r-(5-alpha,6-alpha(r*)))-, Mixt. With (r-(r*,s*-(z)))-7-((2-amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-2-heptenoic Acid Monosodium Salt

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₄₂N₅NaO₉S₂
Molecular Weight	679.8 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	17
Exact Mass	679.23216456 g/mol
Monoisotopic Mass	679.23216456 g/mol
Topological Polar Surface Area	299 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3