About 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid (PubChem CID 11731409) has the molecular formula C22H34N4O11S
and a molecular weight of 562.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid |
|---|
| PubChem CID | 11731409 |
|---|
| Molecular Formula | C22H34N4O11S |
|---|
| Molecular Weight | 562.60 g/mol |
|---|
| Exact Mass | 562.19 |
|---|
| IUPAC Name | 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid |
|---|
| SMILES | NS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1 |
|---|
| InChI | InChI=1S/C22H34N4O11S/c23-38(34,35)18-3-1-17(2-4-18)5-6-24-19(27)13-25(14-20(28)29)7-9-36-11-12-37-10-8-26(15-21(30)31)16-22(32)33/h1-4H,5-16H2,(H,24,27)(H,28,29)(H,30,31)(H,32,33)(H2,23,34,35) |
|---|
| InChIKey | KZNXIJZQOGJVRF-UHFFFAOYSA-N |
|---|
| XLogP | -2.12 |
|---|
| TPSA | 226.10 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 21 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 562.60 |
| LogP ≤ 5 | -2.12 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid (CID 11731409) is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid is NS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
The InChIKey is KZNXIJZQOGJVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O11S/c23-38(34,35)18-3-1-17(2-4-18)5-6-24-19(27)13-25(14-20(28)29)7-9-36-11-12-37-10-8-26(15-21(30)31)16-22(32)33/h1-4H,5-16H2,(H,24,27)(H,28,29)(H,30,31)(H,32,33)(H2,23,34,35).
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid?
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid has a molecular weight of 562.60 g/mol, XLogP of -2.12, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 11731409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).