2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C23H29N5O9S2 — CID 173393153

About 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173393153) has the molecular formula C23H29N5O9S2 and a molecular weight of 583.65 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173393153
• Molecular Formula: C23H29N5O9S2
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.14
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(=O)OCC=CC1(C(=O)OCOC(=O)C(C)(C)C)CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C23H29N5O9S2/c1-12(29)35-7-5-6-23(20(33)37-11-36-19(32)22(2,3)4)9-28-17(31)15(18(28)39-10-23)26-16(30)14(27-34)13-8-38-21(24)25-13/h5-6,8,15,18,34H,7,9-11H2,1-4H3,(H2,24,25)(H,26,30)/t15?,18-,23?/m1/s1
• InChIKey: HOYQUZRJIGEEFI-AWVSAENJSA-N
• XLogP: 0.50
• TPSA: 199.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173393153) is 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)OCC=CC1(C(=O)OCOC(=O)C(C)(C)C)CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is HOYQUZRJIGEEFI-AWVSAENJSA-N. The full InChI is InChI=1S/C23H29N5O9S2/c1-12(29)35-7-5-6-23(20(33)37-11-36-19(32)22(2,3)4)9-28-17(31)15(18(28)39-10-23)26-16(30)14(27-34)13-8-38-21(24)25-13/h5-6,8,15,18,34H,7,9-11H2,1-4H3,(H2,24,25)(H,26,30)/t15?,18-,23?/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 583.65 g/mol, XLogP of 0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-3-(3-acetyloxyprop-1-enyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173393153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).