(4-Methoxyphenyl)Methyl (6R,7R)-3-(Chloromethyl)-8-Oxo-7-(2-Phenylacetamido)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

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(4-Methoxyphenyl)Methyl (6R,7R)-3-(Chloromethyl)-8-Oxo-7-(2-Phenylacetamido)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

Also known as: 104146-10-3, Gcle, (6r,7r)-4-methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, T517ukn60d, 7-phenylacetamido-3-chloromethyl-3-cephem-4-carboxylic acid-p-methoxybenzyl ester, (4-methoxyphenyl)methyl (6r,7r)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Molecular Formula

C₂₄H₂₃ClN₂O₅S

Molecular Weight

487.0 g/mol

InChI Key

KFCMZNUGNLCSJQ-NFBKMPQASA-N

FDA UNII

T517UKN60D

1 2D Structure

(4-Methoxyphenyl)Methyl (6R,7R)-3-(Chloromethyl)-8-Oxo-7-(2-Phenylacetamido)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)/t20-,23-/m1/s1

2.1.3 InChI Key

KFCMZNUGNLCSJQ-NFBKMPQASA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)CC4=CC=CC=C4)CCl

2.1.5 Isomeric SMILES

COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)CC4=CC=CC=C4)CCl

2.2 Other Identifiers

2.2.1 UNII

T517UKN60D

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 104146-10-3

2. Gcle

3. (6r,7r)-4-methoxybenzyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

4. T517ukn60d

5. 7-phenylacetamido-3-chloromethyl-3-cephem-4-carboxylic Acid-p-methoxybenzyl Ester

6. (4-methoxyphenyl)methyl (6r,7r)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7. (4-methoxyphenyl)methyl (6r)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

8. Unii-t517ukn60d

9. Mfcd00191253

10. 7-phenylacetamido-3-chloromethylcephem-4-carbonic Acid P-methoxybenzyl Ester

11. 5-thia-1-azabicyclo(4,2,0)oct-2-ene-2-carboxylic Acid, 3-(chloromethyl)-8-oxo-7-((phenylacetyl)amino)-, (4-methoxyphenyl)methyl Ester, (6r-trans)-

12. Amy233

13. Chembl385813

14. Schembl6281688

15. 4-methoxybenzyl 3-(chloromethyl)-7-(2-phenylacetamido)-3-cephem-4-carboxylate

16. Dtxsid101009945

17. Gcle:intermediate For Cephalosporin

18. Zinc21297251

19. Akos015919832

20. Akos024258507

21. Akos032960711

22. Cs-w019349

23. 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylic Acid 4-methoxybenzyl Ester

24. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid,3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-,(4-methoxyphenyl)methyl Ester, (6r,7r)-

25. As-15035

26. M2411

27. 146g103

28. Q27289677

29. 4-methoxybenzyl3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate

30. P-methoxybenzyl 7beta-phenylacetamido-3-chloromethyl-3-cephem-4-carboxylate

31. P-methoxybenzyl 7beta-phenylacetamido-3-chloromethyl-3-cephem-4carboxylate

32. (6r, 7r)-7-phenylacetamido-3-chloromethylceph-3-em-4-carboxylic Acid P-methoxybenzyl Ester

33. 4-methoxybenzyl 3-chloromethyl-7-(2-phenyl-acetamido)-3-cephem-4-carboxylate

34. 7beta-phenylacetamido-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester

35. (6r,6beta)-3-chloromethyl-8-oxo-7alpha-(phenylacetylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid 4-methoxybenzyl Ester

36. (6r,7r)-4-methoxybenzyl3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

37. 4-methoxybenzyl (6r,7r)-3-(chloromethyl)-8-oxo-7-((phenylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate

38. 4-methoxybenzyl (6r,7r)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

39. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 3-(chloromethyl)-8-oxo-7-((phenylacetyl)amino)-, (4-methoxyphenyl)methyl Ester, (6r,7r)-

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₃ClN₂O₅S
Molecular Weight	487.0 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	486.1016207 g/mol
Monoisotopic Mass	486.1016207 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	777
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1