(6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17N7O7S4 — CID 88789696

About (6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88789696) has the molecular formula C17H17N7O7S4 and a molecular weight of 559.63 g/mol. Its IUPAC name is (6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)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)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88789696
• Molecular Formula: C17H17N7O7S4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.01
• IUPAC Name: (6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1ccncc1)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]12
• InChI: InChI=1S/C17H17N7O7S4/c25-11(7-32-10-1-3-18-4-2-10)19-12-14(26)24-13(16(27)28)9(5-33-15(12)24)6-34-17-20-21-22-23(17)8-35(29,30)31/h1-4,12,15H,5-8H2,(H,19,25)(H,27,28)(H,29,30,31)/t12?,15-/m1/s1
• InChIKey: ZLQSUWDTLGTJRR-WPZCJLIBSA-N
• XLogP: -0.46
• TPSA: 197.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	3
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)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)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)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88789696) is (6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)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)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)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)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1ccncc1)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]12.

What is the InChIKey of (6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZLQSUWDTLGTJRR-WPZCJLIBSA-N. The full InChI is InChI=1S/C17H17N7O7S4/c25-11(7-32-10-1-3-18-4-2-10)19-12-14(26)24-13(16(27)28)9(5-33-15(12)24)6-34-17-20-21-22-23(17)8-35(29,30)31/h1-4,12,15H,5-8H2,(H,19,25)(H,27,28)(H,29,30,31)/t12?,15-/m1/s1.

What are the key properties of (6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)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 559.63 g/mol, XLogP of -0.46, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)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 88789696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).