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

C23H29N3O8S — CID 70605648

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

3-(acetyloxymethyl)-7-[(7-ethoxy-7-oxo-2-pyrrol-1-ylheptanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70605648) has the molecular formula C23H29N3O8S and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[(7-ethoxy-7-oxo-2-pyrrol-1-ylheptanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[(7-ethoxy-7-oxo-2-pyrrol-1-ylheptanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70605648
• Molecular Formula: C23H29N3O8S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.17
• IUPAC Name: 3-(acetyloxymethyl)-7-[(7-ethoxy-7-oxo-2-pyrrol-1-ylheptanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)CCCCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)n1cccc1
• InChI: InChI=1S/C23H29N3O8S/c1-3-33-17(28)9-5-4-8-16(25-10-6-7-11-25)20(29)24-18-21(30)26-19(23(31)32)15(12-34-14(2)27)13-35-22(18)26/h6-7,10-11,16,18,22H,3-5,8-9,12-13H2,1-2H3,(H,24,29)(H,31,32)
• InChIKey: BTXNVRDYFNQTRP-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 144.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	1.45
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-[(7-ethoxy-7-oxo-2-pyrrol-1-ylheptanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[(7-ethoxy-7-oxo-2-pyrrol-1-ylheptanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70605648) is 3-(acetyloxymethyl)-7-[(7-ethoxy-7-oxo-2-pyrrol-1-ylheptanoyl)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-[(7-ethoxy-7-oxo-2-pyrrol-1-ylheptanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

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

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

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

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

3-(acetyloxymethyl)-7-[(7-ethoxy-7-oxo-2-pyrrol-1-ylheptanoyl)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 1.45, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[(7-ethoxy-7-oxo-2-pyrrol-1-ylheptanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70605648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).