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

C23H30N6O9S2 — CID 173339416

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

2-ethylbutanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173339416) has the molecular formula C23H30N6O9S2 and a molecular weight of 598.66 g/mol. Its IUPAC name is 2-ethylbutanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylbutanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173339416
• Molecular Formula: C23H30N6O9S2
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.15
• IUPAC Name: 2-ethylbutanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CCC(CC)C(=O)OCOC(=O)C1(C=CCOC(N)=O)CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C23H30N6O9S2/c1-3-12(4-2)19(32)37-11-38-20(33)23(6-5-7-36-22(25)34)9-29-17(31)15(18(29)40-10-23)27-16(30)14(28-35)13-8-39-21(24)26-13/h5-6,8,12,15,18,35H,3-4,7,9-11H2,1-2H3,(H2,24,26)(H2,25,34)(H,27,30)/t15?,18-,23?/m1/s1
• InChIKey: PUHYYJXYVPZDSV-AWVSAENJSA-N
• XLogP: 0.42
• TPSA: 225.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	4
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-ethylbutanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 2-ethylbutanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173339416) is 2-ethylbutanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

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

The canonical SMILES for 2-ethylbutanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CCC(CC)C(=O)OCOC(=O)C1(C=CCOC(N)=O)CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1.

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

The InChIKey is PUHYYJXYVPZDSV-AWVSAENJSA-N. The full InChI is InChI=1S/C23H30N6O9S2/c1-3-12(4-2)19(32)37-11-38-20(33)23(6-5-7-36-22(25)34)9-29-17(31)15(18(29)40-10-23)27-16(30)14(28-35)13-8-39-21(24)26-13/h5-6,8,12,15,18,35H,3-4,7,9-11H2,1-2H3,(H2,24,26)(H2,25,34)(H,27,30)/t15?,18-,23?/m1/s1.

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

2-ethylbutanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 598.66 g/mol, XLogP of 0.42, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutanoyloxymethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(3-carbamoyloxyprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173339416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).