(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

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CHEMISTRY

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1 Suppliers, 1 End Use APIs, 4 Related Intermediates

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1 End Use APIs
4 Related Intermediates

Chemistry

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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

CAS 491878-07-0

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 Formula	C₃₀H₃₄N₆O₁₂S₂
Molecular Weight	734.8 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	13
Exact Mass	734.16761289 g/mol
Monoisotopic Mass	734.16761289 g/mol
Topological Polar Surface Area	294 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1460
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1