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

C19H23ClN4O6S — CID 51707859

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

(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 51707859) has the molecular formula C19H23ClN4O6S and a molecular weight of 470.94 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]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-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 51707859
• Molecular Formula: C19H23ClN4O6S
• Molecular Weight: 470.94 g/mol
• Exact Mass: 470.10
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]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)[C@H](C)Cn3nc(C)c(Cl)c3C)[C@H]2SC1
• InChI: InChI=1S/C19H23ClN4O6S/c1-8(5-23-10(3)13(20)9(2)22-23)16(26)21-14-17(27)24-15(19(28)29)12(6-30-11(4)25)7-31-18(14)24/h8,14,18H,5-7H2,1-4H3,(H,21,26)(H,28,29)/t8-,14-,18-/m1/s1
• InChIKey: GLWRNZFZGQSOCS-DBASEOGUSA-N
• XLogP: 1.09
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.94
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]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-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 51707859) is (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]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-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]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-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]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)[C@H](C)Cn3nc(C)c(Cl)c3C)[C@H]2SC1.

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

The InChIKey is GLWRNZFZGQSOCS-DBASEOGUSA-N. The full InChI is InChI=1S/C19H23ClN4O6S/c1-8(5-23-10(3)13(20)9(2)22-23)16(26)21-14-17(27)24-15(19(28)29)12(6-30-11(4)25)7-31-18(14)24/h8,14,18H,5-7H2,1-4H3,(H,21,26)(H,28,29)/t8-,14-,18-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 470.94 g/mol, XLogP of 1.09, 7 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-[[(2R)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 51707859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).