3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19BrN4O6S — CID 3738417

About 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3738417) has the molecular formula C17H19BrN4O6S and a molecular weight of 487.33 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 3738417
• Molecular Formula: C17H19BrN4O6S
• Molecular Weight: 487.33 g/mol
• Exact Mass: 486.02
• IUPAC Name: 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)n3cc(Br)c(C)n3)C2SC1
• InChI: InChI=1S/C17H19BrN4O6S/c1-7-11(18)4-21(20-7)8(2)14(24)19-12-15(25)22-13(17(26)27)10(5-28-9(3)23)6-29-16(12)22/h4,8,12,16H,5-6H2,1-3H3,(H,19,24)(H,26,27)
• InChIKey: JAZFJYBKBDRDDW-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.33
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3738417) is 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)n3cc(Br)c(C)n3)C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JAZFJYBKBDRDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O6S/c1-7-11(18)4-21(20-7)8(2)14(24)19-12-15(25)22-13(17(26)27)10(5-28-9(3)23)6-29-16(12)22/h4,8,12,16H,5-6H2,1-3H3,(H,19,24)(H,26,27).

What are the key properties of 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 487.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3738417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).