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Also known as: Aai101, 1001404-83-6, Aai-101, Ocid-5090, 80vun7l00c, (2s,3s,5r)-3-methyl-3-((3-methyl-1h-1,2,3-triazol-3-ium-1-yl)methyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide

Molecular Formula

C₁₁H₁₄N₄O₅S

Molecular Weight

314.32 g/mol

InChI Key

HFZITXBUTWITPT-YWVKMMECSA-N

FDA UNII

80VUN7L00C

1 2D Structure

Enmetazobactam

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S,5R)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-46-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2.1.2 InChI

InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1

2.1.3 InChI Key

HFZITXBUTWITPT-YWVKMMECSA-N

2.1.4 Canonical SMILES

CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])CN3C=C[N+](=N3)C

2.1.5 Isomeric SMILES

C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=C[N+](=N3)C

2.2 Other Identifiers

2.2.1 UNII

80VUN7L00C

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2s,3s,5r)-3-methyl-3-((3-methyltriazol-3-ium-1-yl)methyl)-4,4,7-trioxo-4'6-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate

2. 1h-1,2,3-triazolium, 3-(((2s,3s,5r)-2-carboxy-3-methyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-3-yl)methyl)-1-methyl-, Inner Salt

3. Aai101

2.3.2 Depositor-Supplied Synonyms

1. Aai101

2. 1001404-83-6

3. Aai-101

4. Ocid-5090

5. 80vun7l00c

6. (2s,3s,5r)-3-methyl-3-((3-methyl-1h-1,2,3-triazol-3-ium-1-yl)methyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide

7. (2s,3s,5r)-3-methyl-3-((3-methyltriazol-3-ium-1-yl)methyl)-4,4,7-trioxo-4^6-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate

8. (2s,3s,5r)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

9. 1h-1,2,3-triazolium, 3-(((2s,3s,5r)-2-carboxy-3-methyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-3-yl)methyl)-1-methyl-, Inner Salt

10. Enmetazobactam [inn]

11. Unii-80vun7l00c

12. Chembl4458276

13. Schembl18110082

14. Gtpl12188

15. Bqb40483

16. Cs-7557

17. Hy-103095

18. J3.628.087e

19. D87135

2.4 Create Date

2008-01-28

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄N₄O₅S
Molecular Weight	314.32 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	314.06849073 g/mol
Monoisotopic Mass	314.06849073 g/mol
Topological Polar Surface Area	125 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	597
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1