2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C34H37N3O11 — CID 11115025

About 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 11115025) has the molecular formula C34H37N3O11 and a molecular weight of 663.68 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
• PubChem CID: 11115025
• Molecular Formula: C34H37N3O11
• Molecular Weight: 663.68 g/mol
• Exact Mass: 663.24
• IUPAC Name: 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
• SMILES: CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
• InChI: InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)
• InChIKey: IQYFRRLUZSIOTL-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 208.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.68
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?

The IUPAC name of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 11115025) is 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

What is the SMILES notation for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?

The canonical SMILES for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.

What is the InChIKey of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?

The InChIKey is IQYFRRLUZSIOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45).

What are the key properties of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?

2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 663.68 g/mol, XLogP of 3.21, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 11115025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).