CAS 491878-06-9

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Also known as: 491878-06-9, Doripenem side-chain, Acs-pnz-pyrrolidyl-(boc)-nso2nh2, (4-nitrophenyl)methyl (2s,4s)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate, (2s,4s)-4-nitrobenzyl 4-(acetylthio)-2-(((tert-butoxycarbonyl)(sulfamoyl)amino)methyl)pyrrolidine-1-carboxylate, Doripenem side chain

Molecular Formula

C₂₀H₂₈N₄O₉S₂

Molecular Weight

532.6 g/mol

InChI Key

JECWBBGYVBPHIH-IRXDYDNUSA-N

1 2D Structure

CAS 491878-06-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C20H28N4O9S2/c1-13(25)34-17-9-16(10-23(35(21,30)31)19(27)33-20(2,3)4)22(11-17)18(26)32-12-14-5-7-15(8-6-14)24(28)29/h5-8,16-17H,9-12H2,1-4H3,(H2,21,30,31)/t16-,17-/m0/s1

2.1.3 InChI Key

JECWBBGYVBPHIH-IRXDYDNUSA-N

2.1.4 Canonical SMILES

CC(=O)SC1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CN(C(=O)OC(C)(C)C)S(=O)(=O)N

2.1.5 Isomeric SMILES

CC(=O)S[C@H]1C[C@H](N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CN(C(=O)OC(C)(C)C)S(=O)(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 491878-06-9

2. Doripenem Side-chain

3. Acs-pnz-pyrrolidyl-(boc)-nso2nh2

4. (4-nitrophenyl)methyl (2s,4s)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate

5. (2s,4s)-4-nitrobenzyl 4-(acetylthio)-2-(((tert-butoxycarbonyl)(sulfamoyl)amino)methyl)pyrrolidine-1-carboxylate

6. Doripenem Side Chain

7. Schembl194976

8. Dtxsid50659603

9. Mfcd14635210

10. Zinc91302265

11. Akos015895484

12. Ks-5275

13. Ac-22271

14. Cs-0154992

15. 878a069

16. A827669

17. Q-101439

18. N-(tert-butoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate

19. (2s,4s)-4-acetylsulfanyl-2-(n-sulfamoyl-tert-butoxycarboxamidomethyl)pyrrolidine-1-carboxylic Acid=4-nitrobenzyl

20. (4-nitrophenyl)methyl (2s,4s)-4-(acetylsulfanyl)-2-{[(tert-butoxycarbonyl)(sulfamoyl)amino]methyl}pyrrolidine-1-carboxylate

21. 1-pyrrolidinecarboxylic Acid,4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, (4-nitrophenyl)methyl Ester, (2s,4s)-

22. 4-nitrobenzyl (2s,4s)-4-acetylthio-2-((n-sulfamoyl-n-boc-amino)methyl)pyrrolidine-1-carboxylate

2.3 Create Date

2010-01-27

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₈N₄O₉S₂
Molecular Weight	532.6 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Exact Mass	532.12977083 g/mol
Monoisotopic Mass	532.12977083 g/mol
Topological Polar Surface Area	216 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	903
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