2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid

C26H41N3O8 — CID 156855339

About 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid

2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid (PubChem CID 156855339) has the molecular formula C26H41N3O8 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid
• PubChem CID: 156855339
• Molecular Formula: C26H41N3O8
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.29
• IUPAC Name: 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid
• SMILES: CCOCCOCC(C)(C)CNC(=O)CCC(NC(=O)c1ccc(CN(C)CCC(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C26H41N3O8/c1-5-36-14-15-37-18-26(2,3)17-27-22(30)11-10-21(25(34)35)28-24(33)20-8-6-19(7-9-20)16-29(4)13-12-23(31)32/h6-9,21H,5,10-18H2,1-4H3,(H,27,30)(H,28,33)(H,31,32)(H,34,35)
• InChIKey: YZBWYGIXXFCYBH-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid (CID 156855339) is 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid is CCOCCOCC(C)(C)CNC(=O)CCC(NC(=O)c1ccc(CN(C)CCC(=O)O)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid?

The InChIKey is YZBWYGIXXFCYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O8/c1-5-36-14-15-37-18-26(2,3)17-27-22(30)11-10-21(25(34)35)28-24(33)20-8-6-19(7-9-20)16-29(4)13-12-23(31)32/h6-9,21H,5,10-18H2,1-4H3,(H,27,30)(H,28,33)(H,31,32)(H,34,35).

What are the key properties of 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid?

2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid has a molecular weight of 523.63 g/mol, XLogP of 1.75, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-5-[[3-(2-ethoxyethoxy)-2,2-dimethylpropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 156855339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).