(6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H25BrN6O9S — CID 57287910

About (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57287910) has the molecular formula C26H25BrN6O9S and a molecular weight of 677.49 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57287910
• Molecular Formula: C26H25BrN6O9S
• Molecular Weight: 677.49 g/mol
• Exact Mass: 676.06
• IUPAC Name: (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]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(NC(=O)C(NC(=O)N3CCN(N=C4C=CC(Br)O4)C3=O)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C26H25BrN6O9S/c1-13(34)41-11-15-12-43-23-19(22(36)33(23)20(15)24(37)38)28-21(35)18(14-5-3-2-4-6-14)29-25(39)31-9-10-32(26(31)40)30-17-8-7-16(27)42-17/h2-8,16,18-19,23H,9-12H2,1H3,(H,28,35)(H,29,39)(H,37,38)/t16?,18?,19?,23-/m0/s1
• InChIKey: JZXICLBMUGGVBT-ZVOAFAOGSA-N
• XLogP: 1.10
• TPSA: 187.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.49
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57287910) is (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]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(NC(=O)C(NC(=O)N3CCN(N=C4C=CC(Br)O4)C3=O)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JZXICLBMUGGVBT-ZVOAFAOGSA-N. The full InChI is InChI=1S/C26H25BrN6O9S/c1-13(34)41-11-15-12-43-23-19(22(36)33(23)20(15)24(37)38)28-21(35)18(14-5-3-2-4-6-14)29-25(39)31-9-10-32(26(31)40)30-17-8-7-16(27)42-17/h2-8,16,18-19,23H,9-12H2,1H3,(H,28,35)(H,29,39)(H,37,38)/t16?,18?,19?,23-/m0/s1.

What are the key properties of (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 677.49 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-[[2-[[3-[(2-bromo-2H-furan-5-ylidene)amino]-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57287910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).