(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19BrN4O6S — CID 51618742

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 51618742) has the molecular formula C17H19BrN4O6S and a molecular weight of 487.33 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 51618742
• Molecular Formula: C17H19BrN4O6S
• Molecular Weight: 487.33 g/mol
• Exact Mass: 486.02
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-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@@H](NC(=O)Cn3nc(C)c(Br)c3C)[C@H]2SC1
• InChI: InChI=1S/C17H19BrN4O6S/c1-7-12(18)8(2)21(20-7)4-11(24)19-13-15(25)22-14(17(26)27)10(5-28-9(3)23)6-29-16(13)22/h13,16H,4-6H2,1-3H3,(H,19,24)(H,26,27)/t13-,16-/m1/s1
• InChIKey: MXRRTBVWHFTHHM-CZUORRHYSA-N
• XLogP: 0.56
• 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	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 51618742) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-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@@H](NC(=O)Cn3nc(C)c(Br)c3C)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MXRRTBVWHFTHHM-CZUORRHYSA-N. The full InChI is InChI=1S/C17H19BrN4O6S/c1-7-12(18)8(2)21(20-7)4-11(24)19-13-15(25)22-14(17(26)27)10(5-28-9(3)23)6-29-16(13)22/h13,16H,4-6H2,1-3H3,(H,19,24)(H,26,27)/t13-,16-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-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 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 51618742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).