ChemFOnt: Showing chemical card for 2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid (CFc000155299)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:40:37 UTC

Chemfont ID

CFc000155299

Molecule Identification

Common Name

2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid

Definition

2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoate	Generator

Chemical Formula

C₃₁H₄₁N₅O₅

Average Molecular Weight

563.699

Monoisotopic Molecular Weight

563.31076944

IUPAC Name

2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CNC(C(C)C)C(O)=NC(C(OC1=CC=C(C=CN)C=C1)C(C)C)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C31H41N5O5/c1-18(2)26(33-5)29(37)36-27(28(19(3)4)41-22-12-10-20(11-13-22)14-15-32)30(38)35-25(31(39)40)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,33-34H,16,32H2,1-5H3,(H,35,38)(H,36,37)(H,39,40)

InChI Key

YFYHAOANIXPQCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
Indolyl carboxylic acid derivative
Alpha-amino acid amide
3-alkylindole
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Indole
Indole or derivatives
Phenoxy compound
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Substituted pyrrole
N-acyl-amine
Fatty amide
Heteroaromatic compound
Pyrrole
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid
Secondary aliphatic amine
Enamine
Ether
Secondary amine
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	3.37	ALOGPS
logP	0.34	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.55 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	158.15 m³·mol⁻¹	ChemAxon
Polarizability	60.68 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

HMDB0174891

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid (CFc000155299)

MOL for CFc000155299 (2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid)

3D MOL for CFc000155299 (2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid)

3D SDF for CFc000155299 (2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid)

3D-SDF for CFc000155299 (2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid)

PDB for CFc000155299 (2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid)

3D PDB for CFc000155299 (2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid)

SMILES for CFc000155299 (2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid)

INCHI for CFc000155299 (2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid)

Structure for CFc000155299 (2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid)

3D Structure for CFc000155299 (2-({3-[4-(2-aminoethenyl)phenoxy]-1-hydroxy-2-{[1-hydroxy-3-methyl-2-(methylamino)butylidene]amino}-4-methylpentylidene}amino)-3-(1H-indol-3-yl)propanoic acid)