(6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H24N4O10S — CID 54454622

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54454622) has the molecular formula C21H24N4O10S and a molecular weight of 524.51 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]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-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54454622
• Molecular Formula: C21H24N4O10S
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.12
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CONC(=O)CC(C)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1
• InChI: InChI=1S/C21H24N4O10S/c1-10(7-14(27)23-32-3)35-24-15(13-5-4-6-33-13)18(28)22-16-19(29)25-17(21(30)31)12(8-34-11(2)26)9-36-20(16)25/h4-6,10,16,20H,7-9H2,1-3H3,(H,22,28)(H,23,27)(H,30,31)/t10?,16-,20-/m1/s1
• InChIKey: WXHUCJMWMCTMNV-WPEGVQFTSA-N
• XLogP: -0.24
• TPSA: 186.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]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-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54454622) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]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-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]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-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CONC(=O)CC(C)ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1.

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

The InChIKey is WXHUCJMWMCTMNV-WPEGVQFTSA-N. The full InChI is InChI=1S/C21H24N4O10S/c1-10(7-14(27)23-32-3)35-24-15(13-5-4-6-33-13)18(28)22-16-19(29)25-17(21(30)31)12(8-34-11(2)26)9-36-20(16)25/h4-6,10,16,20H,7-9H2,1-3H3,(H,22,28)(H,23,27)(H,30,31)/t10?,16-,20-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 524.51 g/mol, XLogP of -0.24, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54454622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).