ChemFOnt: Showing chemical card for Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- (CFc000227249)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:09 UTC

Chemfont ID

CFc000227249

Molecule Identification

Common Name

Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-

Definition

Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-, also known as N-3-quinolinoyl-glutamyl-N,N-alpha-di-N-pentylamine, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-3-Quinolinoyl-glutamyl-N,N-alpha-di-N-pentylamine	HMDB

Chemical Formula

C₂₅H₃₅N₃O₄

Average Molecular Weight

441.572

Monoisotopic Molecular Weight

441.262756619

IUPAC Name

4-(dipentylcarbamoyl)-4-[(quinolin-3-yl)formamido]butanoic acid

Traditional Name

4-(dipentylcarbamoyl)-4-(quinolin-3-ylformamido)butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC2=CC=CC=C2N=C1

InChI Identifier

InChI=1S/C25H35N3O4/c1-3-5-9-15-28(16-10-6-4-2)25(32)22(13-14-23(29)30)27-24(31)20-17-19-11-7-8-12-21(19)26-18-20/h7-8,11-12,17-18,22H,3-6,9-10,13-16H2,1-2H3,(H,27,31)(H,29,30)

InChI Key

LVIZXRRZYVZZEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
Quinoline-3-carboxamide
Alpha-amino acid amide
Quinoline
Pyridine carboxylic acid or derivatives
N-acyl-amine
Pyridine
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Azacycle
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0062 g/L	ALOGPS
logP	3.77	ALOGPS
logP	3.81	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	2.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	123.89 m³·mol⁻¹	ChemAxon
Polarizability	50.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247713

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8156346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9980754

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)- (CFc000227249)

MOL for CFc000227249 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

3D MOL for CFc000227249 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

3D SDF for CFc000227249 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

3D-SDF for CFc000227249 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

PDB for CFc000227249 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

3D PDB for CFc000227249 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

SMILES for CFc000227249 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

INCHI for CFc000227249 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

Structure for CFc000227249 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)

3D Structure for CFc000227249 (Pentanoic acid, 5-(dipentylamino)-5-oxo-4-((3-quinolinylcarbonyl)amino)-, (R)-)