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

C23H29N3O8S — CID 70606211

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

3-(acetyloxymethyl)-7-[(8-carboxy-2-pyrrol-1-yloctanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70606211) has the molecular formula C23H29N3O8S and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[(8-carboxy-2-pyrrol-1-yloctanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[(8-carboxy-2-pyrrol-1-yloctanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70606211
• Molecular Formula: C23H29N3O8S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.17
• IUPAC Name: 3-(acetyloxymethyl)-7-[(8-carboxy-2-pyrrol-1-yloctanoyl)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(CCCCCCC(=O)O)n3cccc3)C2SC1
• InChI: InChI=1S/C23H29N3O8S/c1-14(27)34-12-15-13-35-22-18(21(31)26(22)19(15)23(32)33)24-20(30)16(25-10-6-7-11-25)8-4-2-3-5-9-17(28)29/h6-7,10-11,16,18,22H,2-5,8-9,12-13H2,1H3,(H,24,30)(H,28,29)(H,32,33)
• InChIKey: HVXIQLLAZYMQHX-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 155.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(8-carboxy-2-pyrrol-1-yloctanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[(8-carboxy-2-pyrrol-1-yloctanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70606211) is 3-(acetyloxymethyl)-7-[(8-carboxy-2-pyrrol-1-yloctanoyl)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-[(8-carboxy-2-pyrrol-1-yloctanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[(8-carboxy-2-pyrrol-1-yloctanoyl)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(CCCCCCC(=O)O)n3cccc3)C2SC1.

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

The InChIKey is HVXIQLLAZYMQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O8S/c1-14(27)34-12-15-13-35-22-18(21(31)26(22)19(15)23(32)33)24-20(30)16(25-10-6-7-11-25)8-4-2-3-5-9-17(28)29/h6-7,10-11,16,18,22H,2-5,8-9,12-13H2,1H3,(H,24,30)(H,28,29)(H,32,33).

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

3-(acetyloxymethyl)-7-[(8-carboxy-2-pyrrol-1-yloctanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 507.57 g/mol, XLogP of 1.76, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[(8-carboxy-2-pyrrol-1-yloctanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70606211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).