(6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N7O8S3 — CID 88807281

About (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88807281) has the molecular formula C19H19N7O8S3 and a molecular weight of 569.60 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88807281
• Molecular Formula: C19H19N7O8S3
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.05
• IUPAC Name: (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]12)c1ccccc1
• InChI: InChI=1S/C19H19N7O8S3/c1-34-22-12(10-5-3-2-4-6-10)15(27)20-13-16(28)26-14(18(29)30)11(7-35-17(13)26)8-36-19-21-23-24-25(19)9-37(31,32)33/h2-6,13,17H,7-9H2,1H3,(H,20,27)(H,29,30)(H,31,32,33)/b22-12+/t13-,17-/m1/s1
• InChIKey: KOVHIHNJBXQRQV-JLEKKXMWSA-N
• XLogP: -0.60
• TPSA: 206.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88807281) is (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]12)c1ccccc1.

What is the InChIKey of (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KOVHIHNJBXQRQV-JLEKKXMWSA-N. The full InChI is InChI=1S/C19H19N7O8S3/c1-34-22-12(10-5-3-2-4-6-10)15(27)20-13-16(28)26-14(18(29)30)11(7-35-17(13)26)8-36-19-21-23-24-25(19)9-37(31,32)33/h2-6,13,17H,7-9H2,1H3,(H,20,27)(H,29,30)(H,31,32,33)/b22-12+/t13-,17-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 569.60 g/mol, XLogP of -0.60, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-methoxyimino-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88807281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).