(6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H20N4O9S — CID 22801175

About (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22801175) has the molecular formula C23H20N4O9S and a molecular weight of 528.50 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22801175
• Molecular Formula: C23H20N4O9S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.10
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(OC(=O)c3ccc(=O)[nH]n3)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C23H20N4O9S/c1-11(28)35-9-13-10-37-21-16(20(31)27(21)17(13)22(32)33)24-19(30)18(12-5-3-2-4-6-12)36-23(34)14-7-8-15(29)26-25-14/h2-8,16,18,21H,9-10H2,1H3,(H,24,30)(H,26,29)(H,32,33)/t16-,18?,21+/m0/s1
• InChIKey: KNBGIMLFEPKKJD-QSCSDJCXSA-N
• XLogP: -0.03
• TPSA: 185.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22801175) is (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(OC(=O)c3ccc(=O)[nH]n3)c3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KNBGIMLFEPKKJD-QSCSDJCXSA-N. The full InChI is InChI=1S/C23H20N4O9S/c1-11(28)35-9-13-10-37-21-16(20(31)27(21)17(13)22(32)33)24-19(30)18(12-5-3-2-4-6-12)36-23(34)14-7-8-15(29)26-25-14/h2-8,16,18,21H,9-10H2,1H3,(H,24,30)(H,26,29)(H,32,33)/t16-,18?,21+/m0/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 528.50 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-(6-oxo-1H-pyridazine-3-carbonyl)oxy-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22801175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).