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

C18H18N6O11S4 — CID 170455458

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

(6R,7R)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 170455458) has the molecular formula C18H18N6O11S4 and a molecular weight of 622.64 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-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)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 170455458
• Molecular Formula: C18H18N6O11S4
• Molecular Weight: 622.64 g/mol
• Exact Mass: 621.99
• IUPAC Name: (6R,7R)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-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](OS(=O)(=O)O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C18H18N6O11S4/c25-14(13(35-39(32,33)34)9-4-2-1-3-5-9)19-11-15(26)24-12(17(27)28)10(6-36-16(11)24)7-37-18-20-21-22-23(18)8-38(29,30)31/h1-5,11,13,16H,6-8H2,(H,19,25)(H,27,28)(H,29,30,31)(H,32,33,34)/t11-,13-,16-/m1/s1
• InChIKey: PINAZDKVRUMTBJ-AXAPSJFSSA-N
• XLogP: -1.09
• TPSA: 248.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-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)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 170455458) is (6R,7R)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-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)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-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)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-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](OS(=O)(=O)O)c3ccccc3)C(=O)N12.

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

The InChIKey is PINAZDKVRUMTBJ-AXAPSJFSSA-N. The full InChI is InChI=1S/C18H18N6O11S4/c25-14(13(35-39(32,33)34)9-4-2-1-3-5-9)19-11-15(26)24-12(17(27)28)10(6-36-16(11)24)7-37-18-20-21-22-23(18)8-38(29,30)31/h1-5,11,13,16H,6-8H2,(H,19,25)(H,27,28)(H,29,30,31)(H,32,33,34)/t11-,13-,16-/m1/s1.

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

(6R,7R)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-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 622.64 g/mol, XLogP of -1.09, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-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 170455458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).