2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid

C19H22N6O6S — CID 46233764

IUPAC2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(CN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1
InChIInChI=1S/C19H22N6O6S/c20-32(30,31)15-3-1-14(2-4-15)9-23(10-16-21-5-7-24(16)12-18(26)27)11-17-22-6-8-25(17)13-19(28)29/h1-8H,9-13H2,(H,26,27)(H,28,29)(H2,20,30,31)
InChIKeyGKOKCVXWWDTWCB-UHFFFAOYSA-N
MW462.49 g/mol
LogP0.10
Rot. Bonds11

About 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid

2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid (PubChem CID 46233764) has the molecular formula C19H22N6O6S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid
PubChem CID46233764
Molecular FormulaC19H22N6O6S
Molecular Weight462.49 g/mol
Exact Mass462.13
IUPAC Name2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(CN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1
InChIInChI=1S/C19H22N6O6S/c20-32(30,31)15-3-1-14(2-4-15)9-23(10-16-21-5-7-24(16)12-18(26)27)11-17-22-6-8-25(17)13-19(28)29/h1-8H,9-13H2,(H,26,27)(H,28,29)(H2,20,30,31)
InChIKeyGKOKCVXWWDTWCB-UHFFFAOYSA-N
XLogP0.10
TPSA173.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid (CID 46233764) is 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid is NS(=O)(=O)c1ccc(CN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid?
The InChIKey is GKOKCVXWWDTWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O6S/c20-32(30,31)15-3-1-14(2-4-15)9-23(10-16-21-5-7-24(16)12-18(26)27)11-17-22-6-8-25(17)13-19(28)29/h1-8H,9-13H2,(H,26,27)(H,28,29)(H2,20,30,31).
What are the key properties of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid?
2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid has a molecular weight of 462.49 g/mol, XLogP of 0.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[(4-sulfamoylphenyl)methyl]amino]methyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 46233764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).