3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H35N3O8S — CID 70605634

About 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70605634) has the molecular formula C26H35N3O8S and a molecular weight of 549.65 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70605634
• Molecular Formula: C26H35N3O8S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.21
• IUPAC Name: 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)CCCCCCCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)n1cccc1
• InChI: InChI=1S/C26H35N3O8S/c1-3-36-20(31)12-8-6-4-5-7-11-19(28-13-9-10-14-28)23(32)27-21-24(33)29-22(26(34)35)18(15-37-17(2)30)16-38-25(21)29/h9-10,13-14,19,21,25H,3-8,11-12,15-16H2,1-2H3,(H,27,32)(H,34,35)
• InChIKey: AZXKYKNFOVBRGU-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 144.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70605634) is 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)CCCCCCCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)n1cccc1.

What is the InChIKey of 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AZXKYKNFOVBRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O8S/c1-3-36-20(31)12-8-6-4-5-7-11-19(28-13-9-10-14-28)23(32)27-21-24(33)29-22(26(34)35)18(15-37-17(2)30)16-38-25(21)29/h9-10,13-14,19,21,25H,3-8,11-12,15-16H2,1-2H3,(H,27,32)(H,34,35).

What are the key properties of 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 549.65 g/mol, XLogP of 2.62, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[(10-ethoxy-10-oxo-2-pyrrol-1-yldecanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70605634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).