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Overview of Doripenem CC

Client Email Product
(4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-3-[[(3S,5S)-1-(4-nitrobenzyloxycarbonyl)-5-(sulfamoylaminomethyl)pyrrolidine-3-yl]thio]-7-oxo-1-azabicyclo[3.2.0]hepta-2-ene-2-carboxylic acid 4-nitrobenzyl ester
PharmaCompass
(4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-3-[[(3S,5S)-1-(4-nitrobenzyloxycarbonyl)-5-(sulfamoylaminomethyl)pyrrolidine-3-yl]thio]-7-oxo-1-azabicyclo[3.2.0]hepta-2-ene-2-carboxylic acid 4-nitrobenzyl ester
Also known as: 491878-07-0, (4-nitrophenyl)methyl ester, Doripenem condensation compound, Schembl7807937, Zinc150481421, 878d070
Molecular Formula
C30H34N6O12S2
Molecular Weight
734.752  g/mol
InChI Key
NFGMWAKGHQALBE-KVGGNSOTSA-N

1 2D Structure

(4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-methyl-3-[[(3S,5S)-1-(4-nitrobenzyloxycarbonyl)-5-(sulfamoylaminomethyl)pyrrolidine-3-yl]thio]-7-oxo-1-azabicyclo[3.2.0]hepta-2-ene-2-carboxylic acid 4-nitrobenzyl ester

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
2.1.2 InChI
InChI=1S/C30H34N6O12S2/c1-16-25-24(17(2)37)28(38)34(25)26(29(39)47-14-18-3-7-20(8-4-18)35(41)42)27(16)49-23-11-22(12-32-50(31,45)46)33(13-23)30(40)48-15-19-5-9-21(10-6-19)36(43)44/h3-10,16-17,22-25,32,37H,11-15H2,1-2H3,(H2,31,45,46)/t16-,17-,22+,23+,24-,25-/m1/s1
2.1.3 InChI Key
NFGMWAKGHQALBE-KVGGNSOTSA-N
2.1.4 Canonical SMILES
CC1C2C(C(=O)N2C(=C1SC3CC(N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])CNS(=O)(=O)N)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(C)O
2.1.5 Isomeric SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])CNS(=O)(=O)N)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@@H](C)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 491878-07-0

2. (4-nitrophenyl)methyl Ester

3. Doripenem Condensation Compound

4. Schembl7807937

5. Zinc150481421

6. 878d070

7. (4r,5s,6s)-3-[[(3s,5s)-5-[[(aminosulfonyl)amino]methyl]-1-[[(4-nitrophenyl)methoxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid

8. (4r,5s,6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-3-[[(3s,5s)-1-(4-nitrobenzyloxycarbonyl)-5-(sulfamoylaminomethyl)pyrrolidine-3-yl]thio]-7-oxo-1-azabicyclo[3.2.0]hepta-2-ene-2-carboxylic Acid 4-nitrobenzyl Ester

9. 4-nitrobenzyl (4r,5s,6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-3-[[(3s,5s)-1-(4-nitrobenzyloxycarbonyl)-5-(sulfamoylaminomethyl)pyrrolidin-3-yl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 734.752 g/mol
Molecular Formula C30H34N6O12S2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Exact Mass734.168 g/mol
Monoisotopic Mass734.168 g/mol
Topological Polar Surface Area294 A^2
Heavy Atom Count50
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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