sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H22Cl2N3NaO11S — CID 23710931

IUPACsodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(NC(=O)OCc3ccc(Cl)cc3Cl)c3ccc(O)cc3)[C@@H]2S(=O)(=O)C1.[Na+]
InChIInChI=1S/C26H23Cl2N3O11S.Na/c1-12(32)41-10-15-11-43(39,40)24-20(23(35)31(24)21(15)25(36)37)29-22(34)19(13-3-6-17(33)7-4-13)30-26(38)42-9-14-2-5-16(27)8-18(14)28;/h2-8,19-20,24,33H,9-11H2,1H3,(H,29,34)(H,30,38)(H,36,37);/q;+1/p-1/t19?,20-,24-;/m0./s1
InChIKeyHSDGTTNNHAFYKQ-UOLKGRBWSA-M
MW678.44 g/mol
LogP-2.68
Rot. Bonds9

About sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23710931) has the molecular formula C26H22Cl2N3NaO11S and a molecular weight of 678.44 g/mol. Its IUPAC name is sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23710931
Molecular FormulaC26H22Cl2N3NaO11S
Molecular Weight678.44 g/mol
Exact Mass677.02
IUPAC Namesodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(NC(=O)OCc3ccc(Cl)cc3Cl)c3ccc(O)cc3)[C@@H]2S(=O)(=O)C1.[Na+]
InChIInChI=1S/C26H23Cl2N3O11S.Na/c1-12(32)41-10-15-11-43(39,40)24-20(23(35)31(24)21(15)25(36)37)29-22(34)19(13-3-6-17(33)7-4-13)30-26(38)42-9-14-2-5-16(27)8-18(14)28;/h2-8,19-20,24,33H,9-11H2,1H3,(H,29,34)(H,30,38)(H,36,37);/q;+1/p-1/t19?,20-,24-;/m0./s1
InChIKeyHSDGTTNNHAFYKQ-UOLKGRBWSA-M
XLogP-2.68
TPSA208.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.44
LogP ≤ 5-2.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

lithium (6S,7S)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23665303
potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710923
sodium (6S,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710935
disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
CID 173420026
sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23665322
(6S,7R)-3-(acetyloxymethyl)-7-[[2-[(6,8-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54293668
(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794064
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22807169
(7S)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625232
(6S)-3-(chloromethyl)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398865
(6R)-3-(chloromethyl)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398864
(6S)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70590812

Frequently Asked Questions

What is the IUPAC name of sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23710931) is sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-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)C(NC(=O)OCc3ccc(Cl)cc3Cl)c3ccc(O)cc3)[C@@H]2S(=O)(=O)C1.[Na+].
What is the InChIKey of sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is HSDGTTNNHAFYKQ-UOLKGRBWSA-M. The full InChI is InChI=1S/C26H23Cl2N3O11S.Na/c1-12(32)41-10-15-11-43(39,40)24-20(23(35)31(24)21(15)25(36)37)29-22(34)19(13-3-6-17(33)7-4-13)30-26(38)42-9-14-2-5-16(27)8-18(14)28;/h2-8,19-20,24,33H,9-11H2,1H3,(H,29,34)(H,30,38)(H,36,37);/q;+1/p-1/t19?,20-,24-;/m0./s1.
What are the key properties of sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 678.44 g/mol, XLogP of -2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6S,7S)-3-(acetyloxymethyl)-7-[[2-[(2,4-dichlorophenyl)methoxycarbonylamino]-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23710931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).