ChemFOnt: Showing chemical card for 2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide (CFc000224087)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:16 UTC

Chemfont ID

CFc000224087

Molecule Identification

Common Name

2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide

Definition

2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2-{[3-(2-aminoethyl)-1H-indol-5-yl]oxy}-1-hydroxyethylidene)amino]-N-[(C-hydroxycarbonimidoyl)methyl]-3-(4-hydroxyphenyl)propanimidate	HMDB

Chemical Formula

C₂₃H₂₇N₅O₅

Average Molecular Weight

453.499

Monoisotopic Molecular Weight

453.201218989

IUPAC Name

2-(2-{[3-(2-aminoethyl)-1H-indol-5-yl]oxy}acetamido)-N-(carbamoylmethyl)-3-(4-hydroxyphenyl)propanamide

Traditional Name

2-(2-{[3-(2-aminoethyl)-1H-indol-5-yl]oxy}acetamido)-N-(carbamoylmethyl)-3-(4-hydroxyphenyl)propanamide

CAS Registry Number

Not Available

SMILES

NCCC1=CNC2=C1C=C(OCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(N)=O)C=C2

InChI Identifier

InChI=1S/C23H27N5O5/c24-8-7-15-11-26-19-6-5-17(10-18(15)19)33-13-22(31)28-20(23(32)27-12-21(25)30)9-14-1-3-16(29)4-2-14/h1-6,10-11,20,26,29H,7-9,12-13,24H2,(H2,25,30)(H,27,32)(H,28,31)

InChI Key

PBRWGFLPYQYNGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Tryptamine
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole or derivatives
Indole
Phenol ether
2-arylethylamine
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Fatty amide
Fatty acyl
Substituted pyrrole
Monocyclic benzene moiety
Benzenoid
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Ether
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Primary amine
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
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	0.029 g/L	ALOGPS
logP	0.81	ALOGPS
logP	-1	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	9.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	172.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.44 m³·mol⁻¹	ChemAxon
Polarizability	47.78 Å³	ChemAxon
Number of Rings	3	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

HMDB0244551

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16400117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17930350

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide (CFc000224087)

MOL for CFc000224087 (2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide)

3D MOL for CFc000224087 (2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide)

3D SDF for CFc000224087 (2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide)

3D-SDF for CFc000224087 (2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide)

PDB for CFc000224087 (2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide)

3D PDB for CFc000224087 (2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide)

SMILES for CFc000224087 (2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide)

INCHI for CFc000224087 (2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide)

Structure for CFc000224087 (2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide)

3D Structure for CFc000224087 (2-(3-(2-Aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamide)