ChemFOnt: Showing chemical card for 1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid (CFc000224236)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:32 UTC

Chemfont ID

CFc000224236

Molecule Identification

Common Name

1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid

Definition

1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid, also known as emcs-BZ-edta, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetate	Generator
EMCS-BZ-edta	HMDB

Chemical Formula

C₂₆H₃₄N₄O₁₀

Average Molecular Weight

562.576

Monoisotopic Molecular Weight

562.227493311

IUPAC Name

2-({1-[bis(carboxymethyl)amino]-3-(4-{[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]amino}phenyl)propan-2-yl}(carboxymethyl)amino)acetic acid

Traditional Name

({1-[bis(carboxymethyl)amino]-3-(4-{[5-(2,5-dioxopyrrol-1-yl)pentyl]amino}phenyl)propan-2-yl}(carboxymethyl)amino)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN(CC(CC1=CC=C(NCCCCCN2C(=O)C=CC2=O)C=C1)N(CC(O)=O)CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C26H34N4O10/c31-21-8-9-22(32)30(21)11-3-1-2-10-27-19-6-4-18(5-7-19)12-20(29(16-25(37)38)17-26(39)40)13-28(14-23(33)34)15-24(35)36/h4-9,20,27H,1-3,10-17H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)

InChI Key

AWYSNGNHQFFZEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
Alpha-amino acid
Phenylalkylamine
Aniline or substituted anilines
Aralkylamine
Maleimide
Secondary aliphatic/aromatic amine
Benzenoid
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Pyrroline
Dicarboximide
Carboxylic acid imide
Amino acid
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	1.1	ALOGPS
logP	-4.5	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	8.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	205.09 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	141.97 m³·mol⁻¹	ChemAxon
Polarizability	57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244700

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

117359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132982

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid (CFc000224236)

MOL for CFc000224236 (1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid)

3D MOL for CFc000224236 (1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid)

3D SDF for CFc000224236 (1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid)

3D-SDF for CFc000224236 (1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid)

PDB for CFc000224236 (1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid)

3D PDB for CFc000224236 (1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid)

SMILES for CFc000224236 (1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid)

INCHI for CFc000224236 (1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid)

Structure for CFc000224236 (1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid)

3D Structure for CFc000224236 (1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid)