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

C31H30N6O8S — CID 57221570

About (6S)-3-(acetyloxymethyl)-7-[[2-[[3-(cinnamylideneamino)-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-(cinnamylideneamino)-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 57221570) has the molecular formula C31H30N6O8S and a molecular weight of 646.68 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-[[2-[[3-(cinnamylideneamino)-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-(cinnamylideneamino)-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: 57221570
• Molecular Formula: C31H30N6O8S
• Molecular Weight: 646.68 g/mol
• Exact Mass: 646.18
• IUPAC Name: (6S)-3-(acetyloxymethyl)-7-[[2-[[3-(cinnamylideneamino)-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=CC=Cc4ccccc4)C3=O)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C31H30N6O8S/c1-19(38)45-17-22-18-46-28-24(27(40)37(28)25(22)29(41)42)33-26(39)23(21-12-6-3-7-13-21)34-30(43)35-15-16-36(31(35)44)32-14-8-11-20-9-4-2-5-10-20/h2-14,23-24,28H,15-18H2,1H3,(H,33,39)(H,34,43)(H,41,42)/t23?,24?,28-/m0/s1
• InChIKey: ANBREZURFPYXLX-ZWGPAORLSA-N
• XLogP: 2.18
• TPSA: 178.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-[[3-(cinnamylideneamino)-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-(cinnamylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57221570) is (6S)-3-(acetyloxymethyl)-7-[[2-[[3-(cinnamylideneamino)-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-(cinnamylideneamino)-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-(cinnamylideneamino)-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=CC=Cc4ccccc4)C3=O)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-[[2-[[3-(cinnamylideneamino)-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 ANBREZURFPYXLX-ZWGPAORLSA-N. The full InChI is InChI=1S/C31H30N6O8S/c1-19(38)45-17-22-18-46-28-24(27(40)37(28)25(22)29(41)42)33-26(39)23(21-12-6-3-7-13-21)34-30(43)35-15-16-36(31(35)44)32-14-8-11-20-9-4-2-5-10-20/h2-14,23-24,28H,15-18H2,1H3,(H,33,39)(H,34,43)(H,41,42)/t23?,24?,28-/m0/s1.

What are the key properties of (6S)-3-(acetyloxymethyl)-7-[[2-[[3-(cinnamylideneamino)-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-(cinnamylideneamino)-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 646.68 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-[[2-[[3-(cinnamylideneamino)-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 57221570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).