(6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H25N5O9S2 — CID 22803675

About (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22803675) has the molecular formula C27H25N5O9S2 and a molecular weight of 627.66 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22803675
• Molecular Formula: C27H25N5O9S2
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.11
• IUPAC Name: (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-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(C4C=CSC4=O)C3=C=O)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C27H25N5O9S2/c1-14(34)41-12-16-13-43-24-20(23(36)32(24)21(16)25(37)38)28-22(35)19(15-5-3-2-4-6-15)29-27(40)31-9-8-30(18(31)11-33)17-7-10-42-26(17)39/h2-7,10,17,19-20,24H,8-9,12-13H2,1H3,(H,28,35)(H,29,40)(H,37,38)/t17?,19?,20?,24-/m0/s1
• InChIKey: FZRDLTREILSGQA-TZSXHWLRSA-N
• XLogP: 0.19
• TPSA: 182.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22803675) is (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-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(C4C=CSC4=O)C3=C=O)c3ccccc3)[C@@H]2SC1.

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

The InChIKey is FZRDLTREILSGQA-TZSXHWLRSA-N. The full InChI is InChI=1S/C27H25N5O9S2/c1-14(34)41-12-16-13-43-24-20(23(36)32(24)21(16)25(37)38)28-22(35)19(15-5-3-2-4-6-15)29-27(40)31-9-8-30(18(31)11-33)17-7-10-42-26(17)39/h2-7,10,17,19-20,24H,8-9,12-13H2,1H3,(H,28,35)(H,29,40)(H,37,38)/t17?,19?,20?,24-/m0/s1.

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

(6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 627.66 g/mol, XLogP of 0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-(oxomethylidene)-3-(2-oxo-3H-thiophen-3-yl)imidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22803675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).