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Chemistry

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Also known as: 1436861-97-0, Wck-5107, Zidebactam, (-)-, Zidebactam [inn], Wck5107, Ypm97423db

Molecular Formula

C₁₃H₂₁N₅O₇S

Molecular Weight

391.40 g/mol

InChI Key

YCZPXRQPDCXTIO-BBBLOLIVSA-N

FDA UNII

YPM97423DB

Zidebactam is under investigation in clinical trial NCT02674347 (MAD Study to Evaluate the Safety, Tolerability and Pharmacokinetics of Intravenous Zidebactam in Healthy Adults).

1 2D Structure

Zidebactam

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,5R)-7-oxo-2-[[[(3R)-piperidine-3-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

2.1.2 InChI

InChI=1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1

2.1.3 InChI Key

YCZPXRQPDCXTIO-BBBLOLIVSA-N

2.1.4 Canonical SMILES

C1CC(CNC1)C(=O)NNC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O

2.1.5 Isomeric SMILES

C1C[C@H](CNC1)C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

YPM97423DB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1436861-97-0

2. Wck-5107

3. Zidebactam, (-)-

4. Zidebactam [inn]

5. Wck5107

6. Ypm97423db

7. 1,6-diazabicyclo(3.2.1)octane-2-carboxylic Acid, 7-oxo-6-(sulfooxy)-, 2-(2-((3r)-3-piperidinylcarbonyl)hydrazide), (1r,2s,5r)-

8. (1r,2s,5r)-7-oxo-2-(2-((r)-piperidine-3-carbonyl)hydrazine-1-carbonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl Hydrogen Sulfate

9. [(2s,5r)-7-oxo-2-[[[(3r)-piperidine-3-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] Hydrogen Sulfate

10. Unii-ypm97423db

11. Zidebactam [who-dd]

12. Chembl4533605

13. Schembl15886199

14. Schembl16151824

15. Gtpl10874

16. Yczpxrqpdcxtio-bbblolivsa-n

17. Amy30764

18. Ex-a5156

19. Wck 5107

20. Akos030573727

21. Db13090

22. Ms-26524

23. Hy-120859

24. Cs-0079386

25. Ns00073418

26. G16716

27. Q27294646

28. (2s,5r)-6-sulfooxy-7-oxo-2-[((3r)-piperidine-3-carbonyl)-hydrazinocarbonyl]-1,6-diaza-bicyclo[3.2.1]octane

2.4 Create Date

2014-09-22

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₁N₅O₇S
Molecular Weight	391.40 g/mol
XLogP3	-4.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	166
Heavy Atom Count	26
Formal Charge	0
Complexity	694
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