sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H22ClN2NaO6S — CID 23680109

IUPACsodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3(c4cccc(Cl)c4)CCCC3)[C@H]2SC1.[Na+]
InChIInChI=1S/C22H23ClN2O6S.Na/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(7-2-3-8-22)14-5-4-6-15(23)9-14;/h4-6,9,16,19H,2-3,7-8,10-11H2,1H3,(H,24,30)(H,28,29);/q;+1/p-1/t16-,19-;/m1./s1
InChIKeyIHHQIWWPTVQPNM-LJLRIERRSA-M
MW500.94 g/mol
LogP-1.88
Rot. Bonds6

About sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23680109) has the molecular formula C22H22ClN2NaO6S and a molecular weight of 500.94 g/mol. Its IUPAC name is sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23680109
Molecular FormulaC22H22ClN2NaO6S
Molecular Weight500.94 g/mol
Exact Mass500.08
IUPAC Namesodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3(c4cccc(Cl)c4)CCCC3)[C@H]2SC1.[Na+]
InChIInChI=1S/C22H23ClN2O6S.Na/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(7-2-3-8-22)14-5-4-6-15(23)9-14;/h4-6,9,16,19H,2-3,7-8,10-11H2,1H3,(H,24,30)(H,28,29);/q;+1/p-1/t16-,19-;/m1./s1
InChIKeyIHHQIWWPTVQPNM-LJLRIERRSA-M
XLogP-1.88
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.94
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

Cephalosporin G
CID 68940
2,2,2-Trichloroethyl 3-methyl-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2835862
3-(acetyloxymethyl)-6-oxo-7-(2-phenylacetylamino)-2H,7H,7aH-azetidino[2,1-b]1, 3-thiazine-4-carboxylic acid
CID 4774845
(6R,7R)-tert-butyl 3-(acetoxymethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44825458
5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((cyanophenylacetyl)amino)-8-oxo-, sodium salt
CID 23681571
3-[(Acetyloxy)methyl]-8-oxo-7-[(3-phenylbutanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 4863031
butyl (6R,7R)-3-methyl-8-oxo-7-(3-phenylpropanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 155563268
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 68239195
(6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90148174
3-[(Acetyloxy)methyl]-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 4774844
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-(((1-phenylcyclopentyl)carbonyl)amino)-, (6R-trans)-
CID 3065462
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((1-(3-chlorophenyl)cyclopentyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2-alpha,5-alpha,6-beta))-
CID 23680102

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23680109) is sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C3(c4cccc(Cl)c4)CCCC3)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is IHHQIWWPTVQPNM-LJLRIERRSA-M. The full InChI is InChI=1S/C22H23ClN2O6S.Na/c1-12(26)31-10-13-11-32-19-16(18(27)25(19)17(13)20(28)29)24-21(30)22(7-2-3-8-22)14-5-4-6-15(23)9-14;/h4-6,9,16,19H,2-3,7-8,10-11H2,1H3,(H,24,30)(H,28,29);/q;+1/p-1/t16-,19-;/m1./s1.
What are the key properties of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 500.94 g/mol, XLogP of -1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23680109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).