2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid

C27H33N3O7 — CID 11827337

About 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 11827337) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid
• PubChem CID: 11827337
• Molecular Formula: C27H33N3O7
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.23
• IUPAC Name: 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid
• SMILES: CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O
• InChI: InChI=1S/C27H33N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,34,35)(H,36,37)
• InChIKey: NXIFQDCSZVPVLT-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 153.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid?

The IUPAC name of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 11827337) is 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid.

What is the SMILES notation for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid?

The canonical SMILES for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O.

What is the InChIKey of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid?

The InChIKey is NXIFQDCSZVPVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,34,35)(H,36,37).

What are the key properties of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid?

2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 511.58 g/mol, XLogP of 3.05, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 11827337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).