(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H24N12O9S3 — CID 86748852

IUPAC(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OCc4ncc(O)c(=O)n4C)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)NO)nc2n1
InChIInChI=1S/C26H24N12O9S3/c1-9-3-14(38-26(29-9)32-18(33-38)20(41)34-46)48-6-10-7-49-23-16(22(43)37(23)17(10)24(44)45)31-19(40)15(11-8-50-25(27)30-11)35-47-5-13-28-4-12(39)21(42)36(13)2/h3-4,8,16,23,39,46H,5-7H2,1-2H3,(H2,27,30)(H,31,40)(H,34,41)(H,44,45)/b35-15+/t16-,23-/m1/s1
InChIKeyFNIXPCQCOAPMLK-CCLYYSTCSA-N
MW744.75 g/mol
LogP-1.16
Rot. Bonds11

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 86748852) has the molecular formula C26H24N12O9S3 and a molecular weight of 744.75 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID86748852
Molecular FormulaC26H24N12O9S3
Molecular Weight744.75 g/mol
Exact Mass744.10
IUPAC Name(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OCc4ncc(O)c(=O)n4C)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)NO)nc2n1
InChIInChI=1S/C26H24N12O9S3/c1-9-3-14(38-26(29-9)32-18(33-38)20(41)34-46)48-6-10-7-49-23-16(22(43)37(23)17(10)24(44)45)31-19(40)15(11-8-50-25(27)30-11)35-47-5-13-28-4-12(39)21(42)36(13)2/h3-4,8,16,23,39,46H,5-7H2,1-2H3,(H2,27,30)(H,31,40)(H,34,41)(H,44,45)/b35-15+/t16-,23-/m1/s1
InChIKeyFNIXPCQCOAPMLK-CCLYYSTCSA-N
XLogP-1.16
TPSA294.74 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 5-1.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-4,5-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 88635134
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57287307
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-carboxy-2,3-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57322653
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)sulfonylmethoxyimino]acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 86744941
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-(3,4-dihydroxybenzoyl)hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173341277
(6R,7R)-3-[(2-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 86745220
CID 173378084
CID 173378084
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[carboxy-(3,4,5-trihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88605110
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(2-carboxy-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57194892
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxyimino)acetyl]amino]-3-[(2-carbamoyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57230094
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyl-2-sulfo-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57276635
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-3-[[2-[[(3,4-dihydroxyphenyl)sulfonylamino]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173341429

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 86748852) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OCc4ncc(O)c(=O)n4C)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)NO)nc2n1.
What is the InChIKey of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FNIXPCQCOAPMLK-CCLYYSTCSA-N. The full InChI is InChI=1S/C26H24N12O9S3/c1-9-3-14(38-26(29-9)32-18(33-38)20(41)34-46)48-6-10-7-49-23-16(22(43)37(23)17(10)24(44)45)31-19(40)15(11-8-50-25(27)30-11)35-47-5-13-28-4-12(39)21(42)36(13)2/h3-4,8,16,23,39,46H,5-7H2,1-2H3,(H2,27,30)(H,31,40)(H,34,41)(H,44,45)/b35-15+/t16-,23-/m1/s1.
What are the key properties of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 744.75 g/mol, XLogP of -1.16, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(5-hydroxy-1-methyl-6-oxopyrimidin-2-yl)methoxyimino]acetyl]amino]-3-[[2-(hydroxycarbamoyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 86748852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).