2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid

C28H43N3O12 — CID 169054627

About 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid

2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid (PubChem CID 169054627) has the molecular formula C28H43N3O12 and a molecular weight of 613.66 g/mol. Its IUPAC name is 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid
• PubChem CID: 169054627
• Molecular Formula: C28H43N3O12
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.28
• IUPAC Name: 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid
• SMILES: CC(=O)COCCOCCNC(=O)COCCOCOCCC(NC(=O)c1ccc(CN(C)CCC(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C28H43N3O12/c1-21(32)18-40-14-13-39-12-9-29-25(33)19-41-15-16-43-20-42-11-8-24(28(37)38)30-27(36)23-5-3-22(4-6-23)17-31(2)10-7-26(34)35/h3-6,24H,7-20H2,1-2H3,(H,29,33)(H,30,36)(H,34,35)(H,37,38)
• InChIKey: MAMZKIPQWYYFGK-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 199.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid?

The IUPAC name of 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid (CID 169054627) is 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid.

What is the SMILES notation for 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid?

The canonical SMILES for 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid is CC(=O)COCCOCCNC(=O)COCCOCOCCC(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]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid?

The InChIKey is MAMZKIPQWYYFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O12/c1-21(32)18-40-14-13-39-12-9-29-25(33)19-41-15-16-43-20-42-11-8-24(28(37)38)30-27(36)23-5-3-22(4-6-23)17-31(2)10-7-26(34)35/h3-6,24H,7-20H2,1-2H3,(H,29,33)(H,30,36)(H,34,35)(H,37,38).

What are the key properties of 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid?

2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid has a molecular weight of 613.66 g/mol, XLogP of -0.09, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-carboxyethyl(methyl)amino]methyl]benzoyl]amino]-4-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxymethoxy]butanoic acid is sourced from PubChem (CID 169054627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).