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

C21H31N5O11S — CID 101102313

IUPAC2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C21H31N5O11S/c22-38(36,37)16-3-1-15(2-4-16)9-23-17(27)10-24(5-7-25(11-18(28)29)12-19(30)31)6-8-26(13-20(32)33)14-21(34)35/h1-4H,5-14H2,(H,23,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H2,22,36,37)
InChIKeyYYRKSMWXOLINNG-UHFFFAOYSA-N
MW561.57 g/mol
LogP-2.81
Rot. Bonds19

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

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 101102313) has the molecular formula C21H31N5O11S and a molecular weight of 561.57 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID101102313
Molecular FormulaC21H31N5O11S
Molecular Weight561.57 g/mol
Exact Mass561.17
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C21H31N5O11S/c22-38(36,37)16-3-1-15(2-4-16)9-23-17(27)10-24(5-7-25(11-18(28)29)12-19(30)31)6-8-26(13-20(32)33)14-21(34)35/h1-4H,5-14H2,(H,23,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H2,22,36,37)
InChIKeyYYRKSMWXOLINNG-UHFFFAOYSA-N
XLogP-2.81
TPSA248.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 5-2.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102311
2-[2-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc
CID 56659116
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid
CID 10896875
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 28561266
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-[carbamimidoyl(methyl)amino]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 10637879
2-amino-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]acetamide
CID 10756624
2-[carboxymethyl-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]amino]acetic acid
CID 10872446
N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4162938
3-[butyl(methyl)amino]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 108795325

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 101102313) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is NS(=O)(=O)c1ccc(CNC(=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-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is YYRKSMWXOLINNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O11S/c22-38(36,37)16-3-1-15(2-4-16)9-23-17(27)10-24(5-7-25(11-18(28)29)12-19(30)31)6-8-26(13-20(32)33)14-21(34)35/h1-4H,5-14H2,(H,23,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H2,22,36,37).
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 561.57 g/mol, XLogP of -2.81, 19 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-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 101102313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).