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

C20H24N6O6S — CID 46209430

IUPAC2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(CCN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1
InChIInChI=1S/C20H24N6O6S/c21-33(31,32)16-3-1-15(2-4-16)5-8-24(11-17-22-6-9-25(17)13-19(27)28)12-18-23-7-10-26(18)14-20(29)30/h1-4,6-7,9-10H,5,8,11-14H2,(H,27,28)(H,29,30)(H2,21,31,32)
InChIKeyUMYGKMFEVZXJTR-UHFFFAOYSA-N
MW476.52 g/mol
LogP0.14
Rot. Bonds12

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

2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid (PubChem CID 46209430) has the molecular formula C20H24N6O6S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid
PubChem CID46209430
Molecular FormulaC20H24N6O6S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Name2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(CCN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1
InChIInChI=1S/C20H24N6O6S/c21-33(31,32)16-3-1-15(2-4-16)5-8-24(11-17-22-6-9-25(17)13-19(27)28)12-18-23-7-10-26(18)14-20(29)30/h1-4,6-7,9-10H,5,8,11-14H2,(H,27,28)(H,29,30)(H2,21,31,32)
InChIKeyUMYGKMFEVZXJTR-UHFFFAOYSA-N
XLogP0.14
TPSA173.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 50.14
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-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid (CID 46209430) is 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid is NS(=O)(=O)c1ccc(CCN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid?
The InChIKey is UMYGKMFEVZXJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O6S/c21-33(31,32)16-3-1-15(2-4-16)5-8-24(11-17-22-6-9-25(17)13-19(27)28)12-18-23-7-10-26(18)14-20(29)30/h1-4,6-7,9-10H,5,8,11-14H2,(H,27,28)(H,29,30)(H2,21,31,32).
What are the key properties of 2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid?
2-[2-[[[1-(carboxymethyl)imidazol-2-yl]methyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid has a molecular weight of 476.52 g/mol, XLogP of 0.14, 12 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-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 46209430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).