(6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 170454344) has the molecular formula C17H17N3O7S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	170454344
Molecular Formula	C17H17N3O7S2
Molecular Weight	439.47 g/mol
Exact Mass	439.05
IUPAC Name	(6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)OCC1=C(C(=O)O)[N+]2([O-])C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
InChI	InChI=1S/C17H17N3O7S2/c1-9(21)27-6-10-7-29-16-13(15(23)20(16,26)14(10)17(24)25)19-12(22)8-28-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-,20?/m1/s1
InChIKey	CNNDNDWMEFSIEI-ZLTGASHTSA-N
XLogP	0.49
TPSA	145.72 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 170454344) is (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)[N+]2([O-])C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CNNDNDWMEFSIEI-ZLTGASHTSA-N. The full InChI is InChI=1S/C17H17N3O7S2/c1-9(21)27-6-10-7-29-16-13(15(23)20(16,26)14(10)17(24)25)19-12(22)8-28-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-,20?/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-1-oxido-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 170454344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).