CAS 96034-64-9

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Also known as: 96034-64-9, Side chain for meropenem, (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine, (4-nitrophenyl)methyl (2s,4s)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate, 2s cis pnb(side chain), (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)pyrrolidine

Molecular Formula

C₁₅H₁₉N₃O₅S

Molecular Weight

353.4 g/mol

InChI Key

VGLBNJWGUYQZHD-STQMWFEESA-N

1 2D Structure

CAS 96034-64-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C15H19N3O5S/c1-16(2)14(19)13-7-12(24)8-17(13)15(20)23-9-10-3-5-11(6-4-10)18(21)22/h3-6,12-13,24H,7-9H2,1-2H3/t12-,13-/m0/s1

2.1.3 InChI Key

VGLBNJWGUYQZHD-STQMWFEESA-N

2.1.4 Canonical SMILES

CN(C)C(=O)C1CC(CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S

2.1.5 Isomeric SMILES

CN(C)C(=O)[C@@H]1C[C@@H](CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 96034-64-9

2. Side Chain For Meropenem

3. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

4. (4-nitrophenyl)methyl (2s,4s)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate

5. 2s Cis Pnb(side Chain)

6. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)pyrrolidine

7. Schembl336792

8. Dtxsid20446628

9. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto -1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine

10. Amy33366

11. Bcp22934

12. Mfcd08063348

13. Zinc16696702

14. Akos015919512

15. Akos025395654

16. Ac-5311

17. Cs-w006146

18. (2s,4s)-2-(dimethylaminocarblnyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidine

19. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidine

20. (2s,4s)-4-nitrobenzyl2-(dimethylcarbamoyl)-4-mercaptopyrrolidine-1-carboxylate

21. As-13574

22. N0828

23. 034d649

24. A845535

25. Q-101434

26. (4s)-1-(4-nitrobenzyloxycarbonyl)-4-mercapto-n,n-dimethyl-l-prolinamide

27. (2s,4s)-1-(p-nitrobenzyloxycarbonyl)-2-dimethylcarbamoyl-4-mercaptopyrrolidine

28. (2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(pnitrobenzyloxycarbonyl)-1-pyrrolidine

29. (2s,4s)-2-(dimethylcarbamoyl)-4-mercapto-1-pyrrolidinecarboxylic Acid 4-nitrobenzyl Ester

30. (2s,4s)-2-dimethylcarbamoyl-1-(4-nitrobenzyloxycarbonyl)-4-mercaptopyrrolidine

31. (2s,4s)-dimethylcarbamoyl-1-(4-nitrobenzyloxycarbonyl)-4-mercaptopyrrolidine

32. (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanyl-pyrrolidine-1-carboxylate

33. 4-nitrobenzyl (2s,4s)-2-(dimethylcarbamoyl)-4-mercapto-1-pyrrolidinecarboxylate

34. 4-nitrobenzyl (2s,4s)-2-[(dimethylamino)carbonyl]-4- Mercaptopyrrolidine-1-carboxylate

35. 4-nitrobenzyl (2s,4s)-2-[(dimethylamino)carbonyl]-4-mercaptopyrrolidine-1-carboxylate

36. (2s,4s)-2-dimethylcarbamoyl-4-mercapto-pyrrolidine-1-carboxylic Acid 4-nitro-benzyl Ester;(2s,4s)-2-(dimethylaminocarbonyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidine

37. 1-pyrrolidinecarboxylic Acid, 2-[(dimethylamino)carbonyl]-4-mercapto-,(4-nitrophenyl)methyl Ester, (2s,4s)-

38. 4-nitrobenzyl (2s,4s)-2-(dimethylcarbamoyl)-4-sulfanyl-1-pyrrolidinecarboxylate, Antibiotic For Culture Media Use Only

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₉N₃O₅S
Molecular Weight	353.4 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	353.10454189 g/mol
Monoisotopic Mass	353.10454189 g/mol
Topological Polar Surface Area	96.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	488
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