(6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H25N5O8S — CID 70608189

About (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70608189) has the molecular formula C19H25N5O8S and a molecular weight of 483.50 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70608189
• Molecular Formula: C19H25N5O8S
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.14
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(=O)OCC1(C(=O)O)CS[C@@H]2C(N(C(=O)CN3CCOCC3)c3nc(C)no3)C(=O)N2C1
• InChI: InChI=1S/C19H25N5O8S/c1-11-20-18(32-21-11)24(13(26)7-22-3-5-30-6-4-22)14-15(27)23-8-19(17(28)29,9-31-12(2)25)10-33-16(14)23/h14,16H,3-10H2,1-2H3,(H,28,29)/t14?,16-,19?/m1/s1
• InChIKey: HXHYYGUJGLJTLY-NLGTXKQRSA-N
• XLogP: -1.04
• TPSA: 155.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70608189) is (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)OCC1(C(=O)O)CS[C@@H]2C(N(C(=O)CN3CCOCC3)c3nc(C)no3)C(=O)N2C1.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is HXHYYGUJGLJTLY-NLGTXKQRSA-N. The full InChI is InChI=1S/C19H25N5O8S/c1-11-20-18(32-21-11)24(13(26)7-22-3-5-30-6-4-22)14-15(27)23-8-19(17(28)29,9-31-12(2)25)10-33-16(14)23/h14,16H,3-10H2,1-2H3,(H,28,29)/t14?,16-,19?/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 483.50 g/mol, XLogP of -1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-[(3-methyl-1,2,4-oxadiazol-5-yl)-(2-morpholin-4-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70608189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).