[(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C20H22N4O10S — CID 95162184

About [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

[(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 95162184) has the molecular formula C20H22N4O10S and a molecular weight of 510.48 g/mol. Its IUPAC name is [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 95162184
• Molecular Formula: C20H22N4O10S
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.11
• IUPAC Name: [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CO/N=C(/C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(C)OC(C)=O)C(COC(N)=O)=CS[C@H]12)c1ccco1
• InChI: InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,8,10,14-15,18H,7H2,1-3H3,(H2,21,29)(H,22,26)/b23-13+/t10?,14-,15-,18-/m1/s1
• InChIKey: AQVGUOHUYICCIZ-MJCNXJSHSA-N
• XLogP: -0.17
• TPSA: 189.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 95162184) is [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CO/N=C(/C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(C)OC(C)=O)C(COC(N)=O)=CS[C@H]12)c1ccco1.

What is the InChIKey of [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is AQVGUOHUYICCIZ-MJCNXJSHSA-N. The full InChI is InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,8,10,14-15,18H,7H2,1-3H3,(H2,21,29)(H,22,26)/b23-13+/t10?,14-,15-,18-/m1/s1.

What are the key properties of [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

[(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 510.48 g/mol, XLogP of -0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-acetyloxyethyl] (2R,6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 95162184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).