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

C18H18N6O9S3 — CID 170456269

About (6R,7R)-7-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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 170456269) has the molecular formula C18H18N6O9S3 and a molecular weight of 558.58 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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: 170456269
• Molecular Formula: C18H18N6O9S3
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.03
• IUPAC Name: (6R,7R)-7-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3O)C(=O)N12
• InChI: InChI=1S/C18H18N6O9S3/c25-10-4-2-1-3-9(10)13(26)14(27)19-11-15(28)24-12(17(29)30)8(5-34-16(11)24)6-35-18-20-21-22-23(18)7-36(31,32)33/h1-4,11,13,16,25-26H,5-7H2,(H,19,27)(H,29,30)(H,31,32,33)/t11-,13-,16-/m1/s1
• InChIKey: YUQWWMHBZLEGHE-AXAPSJFSSA-N
• XLogP: -1.21
• TPSA: 225.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 170456269) is (6R,7R)-7-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3O)C(=O)N12.

What is the InChIKey of (6R,7R)-7-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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 YUQWWMHBZLEGHE-AXAPSJFSSA-N. The full InChI is InChI=1S/C18H18N6O9S3/c25-10-4-2-1-3-9(10)13(26)14(27)19-11-15(28)24-12(17(29)30)8(5-34-16(11)24)6-35-18-20-21-22-23(18)7-36(31,32)33/h1-4,11,13,16,25-26H,5-7H2,(H,19,27)(H,29,30)(H,31,32,33)/t11-,13-,16-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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 558.58 g/mol, XLogP of -1.21, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]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 170456269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).