(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N4O7S — CID 88794796

About (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88794796) has the molecular formula C19H20N4O7S and a molecular weight of 448.46 g/mol. Its IUPAC name is (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88794796
• Molecular Formula: C19H20N4O7S
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.11
• IUPAC Name: (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccccc1
• InChI: InChI=1S/C19H20N4O7S/c1-2-30-22-12(10-6-4-3-5-7-10)15(24)21-13-16(25)23-14(18(26)27)11(8-29-19(20)28)9-31-17(13)23/h3-7,13,17H,2,8-9H2,1H3,(H2,20,28)(H,21,24)(H,26,27)/b22-12-/t13-,17-/m1/s1
• InChIKey: IHTIDABULNQFAD-PJVNKMEESA-N
• XLogP: 0.26
• TPSA: 160.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88794796) is (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]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-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccccc1.

What is the InChIKey of (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IHTIDABULNQFAD-PJVNKMEESA-N. The full InChI is InChI=1S/C19H20N4O7S/c1-2-30-22-12(10-6-4-3-5-7-10)15(24)21-13-16(25)23-14(18(26)27)11(8-29-19(20)28)9-31-17(13)23/h3-7,13,17H,2,8-9H2,1H3,(H2,20,28)(H,21,24)(H,26,27)/b22-12-/t13-,17-/m1/s1.

What are the key properties of (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 448.46 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-ethoxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88794796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).