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

C17H19N5O8S — CID 41067968

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

(6S,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 41067968) has the molecular formula C17H19N5O8S and a molecular weight of 453.43 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 41067968
• Molecular Formula: C17H19N5O8S
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.10
• IUPAC Name: (6S,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethyl-4-nitropyrazol-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([N+](=O)[O-])c3C)[C@@H]2SC1
• InChI: InChI=1S/C17H19N5O8S/c1-7-13(22(28)29)8(2)20(19-7)4-11(24)18-12-15(25)21-14(17(26)27)10(5-30-9(3)23)6-31-16(12)21/h12,16H,4-6H2,1-3H3,(H,18,24)(H,26,27)/t12-,16+/m1/s1
• InChIKey: JSMGLSFRHRBDHH-WBMJQRKESA-N
• XLogP: -0.29
• TPSA: 173.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 41067968) is (6S,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethyl-4-nitropyrazol-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 (6S,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethyl-4-nitropyrazol-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([N+](=O)[O-])c3C)[C@@H]2SC1.

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

The InChIKey is JSMGLSFRHRBDHH-WBMJQRKESA-N. The full InChI is InChI=1S/C17H19N5O8S/c1-7-13(22(28)29)8(2)20(19-7)4-11(24)18-12-15(25)21-14(17(26)27)10(5-30-9(3)23)6-31-16(12)21/h12,16H,4-6H2,1-3H3,(H,18,24)(H,26,27)/t12-,16+/m1/s1.

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

(6S,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 453.43 g/mol, XLogP of -0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 41067968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).