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CAS 491878-07-0 manufacturers and suppliers on PharmaCompass

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(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, Doripenem impurity 1, Doripenem cc, (4-nitrophenyl)methyl ester, Schembl7807937, Zinc150481421
Molecular Formula
C30H34N6O12S2
Molecular Weight
734.8  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. Doripenem Impurity 1

3. Doripenem Cc

4. (4-nitrophenyl)methyl Ester

5. Schembl7807937

6. Zinc150481421

7. 878d070

8. (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

9. (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

10. (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

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 734.8 g/mol
Molecular Formula C30H34N6O12S2
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Exact Mass734.16761289 g/mol
Monoisotopic Mass734.16761289 g/mol
Topological Polar Surface Area294 Ų
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
Flag China
Digital Content Digital Content
URL Supplier Web Content
491878-07-0
Beijing Lunarsun pharma is a professional manufacturer of API and intermediates. The factory is approved ...
Beijing Lunarsun pharma is a professional manufacturer of API and intermediates. The factory is approved by US FDA. According to EU and US FDA's requirement, we supply following APIs and their intermediates with good quality and competitive price: Aztreonam,Doripenem, Dronedarone Hcl ,Erlotinib HCL, Febuxostat,Gemcitabine HCL, Ivabradine, Imatinib mesylate, Mecobalamin,Moxifloxacin, Nelarabine,Pemetrexed disodium, Posaconazole, Temozolomide, Voriconazole, Tebipenem pivoxil.NOTE: Products covered by valid patents in any country are not offered or supplied to these countries for commercial purpose.
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