ChemFOnt: Showing chemical card for (2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (CFc000234449)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:20 UTC

Chemfont ID

CFc000234449

Molecule Identification

Common Name

(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

Definition

(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine 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 (2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoate	Generator
2-[(3-{[4-(3-benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)cyclopentyl)(methyl)amino]-3-methylbutanoate	HMDB

Chemical Formula

C₃₅H₄₇FN₄O₂

Average Molecular Weight

574.785

Monoisotopic Molecular Weight

574.368304932

IUPAC Name

2-[(3-{[4-(3-benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)cyclopentyl)(methyl)amino]-3-methylbutanoic acid

Traditional Name

2-[(3-{[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)cyclopentyl)(methyl)amino]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(CC2CC(CC2C2=CC(F)=CC=C2)N(C)C(C(C)C)C(O)=O)CC1

InChI Identifier

InChI=1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42)

InChI Key

ZTENZJJCFACIAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid
Halobenzene
Fluorobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Piperidine
Azole
Heteroaromatic compound
Pyrazole
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.00067 g/L	ALOGPS
logP	5.88	ALOGPS
logP	3.69	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	11.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	178.67 m³·mol⁻¹	ChemAxon
Polarizability	65.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254924

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18956596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18686268

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (CFc000234449)

MOL for CFc000234449 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

3D MOL for CFc000234449 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

3D SDF for CFc000234449 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

3D-SDF for CFc000234449 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

PDB for CFc000234449 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

3D PDB for CFc000234449 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

SMILES for CFc000234449 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

INCHI for CFc000234449 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

Structure for CFc000234449 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

3D Structure for CFc000234449 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)