ChemFOnt: Showing chemical card for 2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid (CFc000224446)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:56 UTC

Chemfont ID

CFc000224446

Molecule Identification

Common Name

2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid

Definition

2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline 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 2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylate	Generator
2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulphanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylate	Generator
2-(1-Carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulphanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid	Generator

Chemical Formula

C₁₇H₂₇N₃O₆S

Average Molecular Weight

401.48

Monoisotopic Molecular Weight

401.162056775

IUPAC Name

2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

Traditional Name

5-(1-carboxy-2-hydroxypropyl)-3-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-4-methyl-4,5-dihydro-3H-pyrrole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(C1N=C(C(SC2CNC(C2)C(=O)N(C)C)C1C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)

InChI Key

CDYPSIIDXKMBLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline 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

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid amide
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Fatty acyl
Fatty acid
Pyrrolidine
Pyrroline
Tertiary carboxylic acid amide
Carboxamide group
Amino acid
Ketimine
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Carboxylic acid
Secondary aliphatic amine
Dialkylthioether
Azacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Imine
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Carbonyl group
Alcohol
Organopnictogen compound
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	0.59 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	-3.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.62 m³·mol⁻¹	ChemAxon
Polarizability	40.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244910

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4074

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid (CFc000224446)

MOL for CFc000224446 (2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

3D MOL for CFc000224446 (2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

3D SDF for CFc000224446 (2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

3D-SDF for CFc000224446 (2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

PDB for CFc000224446 (2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

3D PDB for CFc000224446 (2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

SMILES for CFc000224446 (2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

INCHI for CFc000224446 (2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

Structure for CFc000224446 (2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)

3D Structure for CFc000224446 (2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid)