Mezlocillin Sodium Monohydrate

Synopsis, Chemistry

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Also known as: 80495-46-1, Mezlocillin sodium monohydrate [orange book], 3cww8b5904, Baycipen, Baypen, Mezlocillin sodium (jan)

Molecular Formula

C₂₁H₂₆N₅NaO₉S₂

Molecular Weight

579.6 g/mol

InChI Key

CZXDIDROKIDGNE-SYNJJEHYSA-M

FDA UNII

3CWW8B5904

Semisynthetic ampicillin-derived acylureido penicillin. It has been proposed for infections with certain anaerobes and may be useful in inner ear, bile, and CNS infections.

1 2D Structure

Mezlocillin Sodium Monohydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate

2.1.2 InChI

InChI=1S/C21H25N5O8S2.Na.H2O/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);;1H2/q;+1;/p-1/t12-,13-,14+,17-;;/m1../s1

2.1.3 InChI Key

CZXDIDROKIDGNE-SYNJJEHYSA-M

2.1.4 Canonical SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.O.[Na+]

2.1.5 Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.O.[Na+]

2.2 Other Identifiers

2.2.1 UNII

3CWW8B5904

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bay F 1353

2. Bay-f 1353

3. Bayf 1353

4. Baypen

5. Melocin

6. Meslocillin

7. Mezlin

8. Mezlocillin

9. Mezlocillin Sodium

10. Mezlocilline

11. Sodium, Mezlocillin

2.3.2 Depositor-Supplied Synonyms

1. 80495-46-1

2. Mezlocillin Sodium Monohydrate [orange Book]

3. 3cww8b5904

4. Baycipen

5. Baypen

6. Mezlocillin Sodium (jan)

7. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-6-(((2r)-(((3-(methylsulfonyl)-2-oxo-1-imidazolidinyl)carbonyl)amino)phenylacetyl)amino)-7-oxo-, Monosodium Salt, Monohydrate, (2s,5r,6r)-

8. Sodium (2s,5r,6r)-3,3-dimethyl-6-((r)-2-(3-(methylsulfonyl)-2-oxo-1-imidazolidinecarboxamido)-2-phenylacetamido)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate, Monohydrate

9. Mezlocillin Sodium [jan]

10. Unii-3cww8b5904

11. Mezlin (tn)

12. Schembl1237585

13. Chebi:52068

14. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-6-(((((3-(methylsulfonyl)-2-oxo-1-imidazolidinyl)carbonyl)amino)phenylacetyl)amino)-7-oxo-, Monosodium Salt, Monohydrate (2s-(2alpha,5alpha,6beta(s*)))-

15. Mezlocillin Sodium Salt Monohydrate

16. D02221

17. Mezlocillin Sodium Monohydrate [who-dd]

18. Mezlocillin Sodium Salt Monohydrate [mi]

19. Q27123146

20. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-6-(((((3-(methylsulfonyl)-2-oxo-1-imidazolidinyl)carbonyl)amino)phenylacetyl)amino)-7-oxo-, Monosodium Salt, Monohydrate (2s-(2.alpha.,5.alpha.,6.beta.(s*)))-

21. Sodium (2s,5r,6r)-3,3-dimethyl-6-{[(2r)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate Hydrate

22. Sodium 6beta-{(2r)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)

23. Sodium 6beta-{(2r)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate Hydrate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₆N₅NaO₉S₂
Molecular Weight	579.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	579.10696405 g/mol
Monoisotopic Mass	579.10696405 g/mol
Topological Polar Surface Area	211 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3