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

C22H28N6O10S2Zn — CID 56659116

IUPAC2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc
SMILESNS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIInChI=1S/C22H28N6O10S2.Zn/c23-39(35,36)17-5-1-15(2-6-17)25-19(29)11-27(13-21(31)32)9-10-28(14-22(33)34)12-20(30)26-16-3-7-18(8-4-16)40(24,37)38;/h1-8H,9-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38);
InChIKeyIGIDVIAGTHWTOF-UHFFFAOYSA-N
MW666.02 g/mol
LogP-1.67
Rot. Bonds15

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

2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc (PubChem CID 56659116) has the molecular formula C22H28N6O10S2Zn and a molecular weight of 666.02 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc
PubChem CID56659116
Molecular FormulaC22H28N6O10S2Zn
Molecular Weight666.02 g/mol
Exact Mass664.06
IUPAC Name2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc
SMILESNS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIInChI=1S/C22H28N6O10S2.Zn/c23-39(35,36)17-5-1-15(2-6-17)25-19(29)11-27(13-21(31)32)9-10-28(14-22(33)34)12-20(30)26-16-3-7-18(8-4-16)40(24,37)38;/h1-8H,9-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38);
InChIKeyIGIDVIAGTHWTOF-UHFFFAOYSA-N
XLogP-1.67
TPSA259.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.02
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102311
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
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
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-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45372361
3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-N-(4-sulfamoylphenyl)propanamide
CID 55911573
2-[[2-(4-carbamoylanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61012683

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc?
The IUPAC name of 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc (CID 56659116) is 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc?
The canonical SMILES for 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc is NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn].
What is the InChIKey of 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc?
The InChIKey is IGIDVIAGTHWTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O10S2.Zn/c23-39(35,36)17-5-1-15(2-6-17)25-19(29)11-27(13-21(31)32)9-10-28(14-22(33)34)12-20(30)26-16-3-7-18(8-4-16)40(24,37)38;/h1-8H,9-14H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H2,23,35,36)(H2,24,37,38);.
What are the key properties of 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc?
2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc has a molecular weight of 666.02 g/mol, XLogP of -1.67, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc is sourced from PubChem (CID 56659116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).