ChemFOnt: Showing chemical card for 2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid (CFc000152191)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:35:49 UTC

Chemfont ID

CFc000152191

Molecule Identification

Common Name

2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid

Definition

2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic 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]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoate	Generator

Chemical Formula

C₂₈H₄₆N₄O₅

Average Molecular Weight

518.699

Monoisotopic Molecular Weight

518.346820597

IUPAC Name

2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid

Traditional Name

2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(N=C(O)C(CC(C)C)N(C)C)C(OC1=CC=C(C=CN)C=C1)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C28H46N4O5/c1-9-19(6)23(28(35)36)30-27(34)24(31-26(33)22(32(7)8)16-17(2)3)25(18(4)5)37-21-12-10-20(11-13-21)14-15-29/h10-15,17-19,22-25H,9,16,29H2,1-8H3,(H,30,34)(H,31,33)(H,35,36)

InChI Key

XJQPGGAWZWNCNK-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
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
N-acyl-amine
Benzenoid
Fatty acyl
Fatty amide
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Enamine
Carboxylic acid
Primary aliphatic amine
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0066 g/L	ALOGPS
logP	3.48	ALOGPS
logP	0.43	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.97 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	146.01 m³·mol⁻¹	ChemAxon
Polarizability	57.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0171783

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]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid (CFc000152191)

MOL for CFc000152191 (2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid)

3D MOL for CFc000152191 (2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid)

3D SDF for CFc000152191 (2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid)

3D-SDF for CFc000152191 (2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid)

PDB for CFc000152191 (2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid)

3D PDB for CFc000152191 (2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid)

SMILES for CFc000152191 (2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid)

INCHI for CFc000152191 (2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid)

Structure for CFc000152191 (2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid)

3D Structure for CFc000152191 (2-({3-[4-(2-aminoethenyl)phenoxy]-2-{[2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene}amino)-3-methylpentanoic acid)