(7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H26N6O9S2 — CID 88737874

About (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88737874) has the molecular formula C28H26N6O9S2 and a molecular weight of 654.68 g/mol. Its IUPAC name is (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88737874
• Molecular Formula: C28H26N6O9S2
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.12
• IUPAC Name: (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)N3CCN(/N=C/c4ccccc4)C(=O)C3=O)c3cccs3)C2SC1
• InChI: InChI=1S/C28H26N6O9S2/c1-15(35)43-13-17-14-45-26-20(23(37)34(26)21(17)27(40)41)30-22(36)19(18-8-5-11-44-18)31-28(42)32-9-10-33(25(39)24(32)38)29-12-16-6-3-2-4-7-16/h2-8,11-12,19-20,26H,9-10,13-14H2,1H3,(H,30,36)(H,31,42)(H,40,41)/b29-12+/t19?,20-,26?/m0/s1
• InChIKey: COQCJRSZURENNR-YPULOMMNSA-N
• XLogP: 0.51
• TPSA: 195.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88737874) is (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)N3CCN(/N=C/c4ccccc4)C(=O)C3=O)c3cccs3)C2SC1.

What is the InChIKey of (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is COQCJRSZURENNR-YPULOMMNSA-N. The full InChI is InChI=1S/C28H26N6O9S2/c1-15(35)43-13-17-14-45-26-20(23(37)34(26)21(17)27(40)41)30-22(36)19(18-8-5-11-44-18)31-28(42)32-9-10-33(25(39)24(32)38)29-12-16-6-3-2-4-7-16/h2-8,11-12,19-20,26H,9-10,13-14H2,1H3,(H,30,36)(H,31,42)(H,40,41)/b29-12+/t19?,20-,26?/m0/s1.

What are the key properties of (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 654.68 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88737874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).