tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate

C36H33K3N6O24S3 — CID 102014529

IUPACtripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate
SMILESO=C(O)C1=C(CO)CS(=O)(=O)[C@@H]2[C@H](/N=C(\[O-])COc3cc(OC/C([O-])=N/[C@@H]4C(=O)N5C(C(=O)O)=C(CO)CS(=O)(=O)[C@H]45)cc(OC/C([O-])=N/[C@@H]4C(=O)N5C(C(=O)O)=C(CO)CS(=O)(=O)[C@H]45)c3)C(=O)N12.[K+].[K+].[K+]
InChIInChI=1S/C36H36N6O24S3.3K/c43-4-13-10-67(58,59)31-22(28(49)40(31)25(13)34(52)53)37-19(46)7-64-16-1-17(65-8-20(47)38-23-29(50)41-26(35(54)55)14(5-44)11-68(60,61)32(23)41)3-18(2-16)66-9-21(48)39-24-30(51)42-27(36(56)57)15(6-45)12-69(62,63)33(24)42;;;/h1-3,22-24,31-33,43-45H,4-12H2,(H,37,46)(H,38,47)(H,39,48)(H,52,53)(H,54,55)(H,56,57);;;/q;3*+1/p-3/t22-,23-,24-,31-,32-,33-;;;/m1.../s1
InChIKeyVJKHRIPOQHDOFC-JAPWNQOWSA-K
MW1147.17 g/mol
LogP-18.00
Rot. Bonds18

About tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate

tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate (PubChem CID 102014529) has the molecular formula C36H33K3N6O24S3 and a molecular weight of 1147.17 g/mol. Its IUPAC name is tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate.

Molecular Properties

Compound Nametripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate
PubChem CID102014529
Molecular FormulaC36H33K3N6O24S3
Molecular Weight1147.17 g/mol
Exact Mass1145.96
IUPAC Nametripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate
SMILESO=C(O)C1=C(CO)CS(=O)(=O)[C@@H]2[C@H](/N=C(\[O-])COc3cc(OC/C([O-])=N/[C@@H]4C(=O)N5C(C(=O)O)=C(CO)CS(=O)(=O)[C@H]45)cc(OC/C([O-])=N/[C@@H]4C(=O)N5C(C(=O)O)=C(CO)CS(=O)(=O)[C@H]45)c3)C(=O)N12.[K+].[K+].[K+]
InChIInChI=1S/C36H36N6O24S3.3K/c43-4-13-10-67(58,59)31-22(28(49)40(31)25(13)34(52)53)37-19(46)7-64-16-1-17(65-8-20(47)38-23-29(50)41-26(35(54)55)14(5-44)11-68(60,61)32(23)41)3-18(2-16)66-9-21(48)39-24-30(51)42-27(36(56)57)15(6-45)12-69(62,63)33(24)42;;;/h1-3,22-24,31-33,43-45H,4-12H2,(H,37,46)(H,38,47)(H,39,48)(H,52,53)(H,54,55)(H,56,57);;;/q;3*+1/p-3/t22-,23-,24-,31-,32-,33-;;;/m1.../s1
InChIKeyVJKHRIPOQHDOFC-JAPWNQOWSA-K
XLogP-18.00
TPSA469.89 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.17
LogP ≤ 5-18.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate with MolForge

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Related Compounds

(6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827060
(7S)-3-(benzenesulfonylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22845002
(6S,7S)-7-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827046
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
(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 162515548
tert-butyl (6R,7R)-7-[[2-[3,5-bis[2-[[(6R,7R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethoxy]phenoxy]acetyl]amino]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10510471
[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 54277597
(7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57218733
(6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 73292880
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,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22848771

Frequently Asked Questions

What is the IUPAC name of tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate?
The IUPAC name of tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate (CID 102014529) is tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate.
What is the SMILES notation for tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate?
The canonical SMILES for tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate is O=C(O)C1=C(CO)CS(=O)(=O)[C@@H]2[C@H](/N=C(\[O-])COc3cc(OC/C([O-])=N/[C@@H]4C(=O)N5C(C(=O)O)=C(CO)CS(=O)(=O)[C@H]45)cc(OC/C([O-])=N/[C@@H]4C(=O)N5C(C(=O)O)=C(CO)CS(=O)(=O)[C@H]45)c3)C(=O)N12.[K+].[K+].[K+].
What is the InChIKey of tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate?
The InChIKey is VJKHRIPOQHDOFC-JAPWNQOWSA-K. The full InChI is InChI=1S/C36H36N6O24S3.3K/c43-4-13-10-67(58,59)31-22(28(49)40(31)25(13)34(52)53)37-19(46)7-64-16-1-17(65-8-20(47)38-23-29(50)41-26(35(54)55)14(5-44)11-68(60,61)32(23)41)3-18(2-16)66-9-21(48)39-24-30(51)42-27(36(56)57)15(6-45)12-69(62,63)33(24)42;;;/h1-3,22-24,31-33,43-45H,4-12H2,(H,37,46)(H,38,47)(H,39,48)(H,52,53)(H,54,55)(H,56,57);;;/q;3*+1/p-3/t22-,23-,24-,31-,32-,33-;;;/m1.../s1.
What are the key properties of tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate?
tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate has a molecular weight of 1147.17 g/mol, XLogP of -18.00, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;2-[3,5-bis[2-[[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]imino]-2-oxidoethoxy]phenoxy]-N-[(6R,7R)-2-carboxy-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethanimidate is sourced from PubChem (CID 102014529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).