ChemFOnt: Showing chemical card for 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CFc000230091)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:21 UTC

Chemfont ID

CFc000230091

Molecule Identification

Common Name

2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Definition

2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid, also known as 2-(4-((3-maleimidopropionyl)amino)butyl)-1,4,7,10-tetraazacyclododecanetetraacetic acid or 12N4 macrocycle, 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 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate	Generator
2-(4-((3-Maleimidopropionyl)amino)butyl)-1,4,7,10-tetraazacyclododecanetetraacetic acid	MeSH
12n4 Macrocycle	MeSH
CT 77	MeSH

Chemical Formula

C₂₇H₄₂N₆O₁₁

Average Molecular Weight

626.664

Monoisotopic Molecular Weight

626.291156196

IUPAC Name

2-[4,7,10-tris(carboxymethyl)-5-{4-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]butyl}-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

Traditional Name

[4,7,10-tris(carboxymethyl)-5-{4-[3-(2,5-dioxopyrrol-1-yl)propanamido]butyl}-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)C(CCCCNC(=O)CCN2C(=O)C=CC2=O)CN(CC(O)=O)CC1

InChI Identifier

InChI=1S/C27H42N6O11/c34-21(6-8-33-22(35)4-5-23(33)36)28-7-2-1-3-20-15-31(18-26(41)42)12-11-29(16-24(37)38)9-10-30(17-25(39)40)13-14-32(20)19-27(43)44/h4-5,20H,1-3,6-19H2,(H,28,34)(H,37,38)(H,39,40)(H,41,42)(H,43,44)

InChI Key

YSFRJBOYSGQQJZ-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
Alpha-amino acid
Alpha-amino acid or derivatives
Maleimide
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Pyrroline
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
Amine
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	2.5 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-7.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	228.64 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	153.98 m³·mol⁻¹	ChemAxon
Polarizability	63.79 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

HMDB0250558

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14741041

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CFc000230091)

MOL for CFc000230091 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

3D MOL for CFc000230091 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

3D SDF for CFc000230091 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

3D-SDF for CFc000230091 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

PDB for CFc000230091 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

3D PDB for CFc000230091 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

SMILES for CFc000230091 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

INCHI for CFc000230091 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

Structure for CFc000230091 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)

3D Structure for CFc000230091 (2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid)