2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C20H29N5O11S — CID 101102311

IUPAC2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C20H29N5O11S/c21-37(35,36)15-3-1-14(2-4-15)22-16(26)9-23(5-7-24(10-17(27)28)11-18(29)30)6-8-25(12-19(31)32)13-20(33)34/h1-4H,5-13H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H2,21,35,36)
InChIKeyOZXOVNYPUNQMNL-UHFFFAOYSA-N
MW547.54 g/mol
LogP-2.48
Rot. Bonds18

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 101102311) has the molecular formula C20H29N5O11S and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID101102311
Molecular FormulaC20H29N5O11S
Molecular Weight547.54 g/mol
Exact Mass547.16
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C20H29N5O11S/c21-37(35,36)15-3-1-14(2-4-15)22-16(26)9-23(5-7-24(10-17(27)28)11-18(29)30)6-8-25(12-19(31)32)13-20(33)34/h1-4H,5-13H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H2,21,35,36)
InChIKeyOZXOVNYPUNQMNL-UHFFFAOYSA-N
XLogP-2.48
TPSA248.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc
CID 56659116
2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid
CID 130449979
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102313
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid
CID 11038734
2-[2-(dimethylamino)ethyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 107425853
3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-N-(4-sulfamoylphenyl)propanamide
CID 55911573
3-amino-N-(4-sulfamoylphenyl)propanamide
CID 10776616
2-(2-hydroxyphenyl)-N-(4-sulfamoylphenyl)acetamide
CID 80723230
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid
CID 11082357
2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc
CID 56669476
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45372361
2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid
CID 11847760

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 101102311) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is OZXOVNYPUNQMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O11S/c21-37(35,36)15-3-1-14(2-4-15)22-16(26)9-23(5-7-24(10-17(27)28)11-18(29)30)6-8-25(12-19(31)32)13-20(33)34/h1-4H,5-13H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H2,21,35,36).
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 547.54 g/mol, XLogP of -2.48, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 101102311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).