ChemFOnt: Showing chemical card for N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine (CFc000232889)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:27 UTC

Chemfont ID

CFc000232889

Molecule Identification

Common Name

N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine

Definition

2-[(2-{[2-({2-[bis(prop-2-en-1-yl)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-2-methylpropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-4-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-[(2-{[2-({2-[bis(prop-2-en-1-yl)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-2-methylpropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-4-methylpentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2-{[2-({2-[bis(prop-2-en-1-yl)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-2-methylpropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-4-methylpentanoate	Generator
N,N-Diallyl-tyrosyl-a-aminoisobutyrate-phenylalanyl-leucine	Generator
N,N-Diallyl-tyrosyl-a-aminoisobutyric acid-phenylalanyl-leucine	Generator
N,N-Diallyl-tyrosyl-alpha-aminoisobutyrate-phenylalanyl-leucine	Generator
N,N-Diallyl-tyrosyl-α-aminoisobutyrate-phenylalanyl-leucine	Generator
N,N-Diallyl-tyrosyl-α-aminoisobutyric acid-phenylalanyl-leucine	Generator

Chemical Formula

C₃₄H₄₆N₄O₆

Average Molecular Weight

606.764

Monoisotopic Molecular Weight

606.341735217

IUPAC Name

2-[2-(2-{2-[bis(prop-2-en-1-yl)amino]-3-(4-hydroxyphenyl)propanamido}-2-methylpropanamido)-3-phenylpropanamido]-4-methylpentanoic acid

Traditional Name

2-[2-(2-{2-[bis(prop-2-en-1-yl)amino]-3-(4-hydroxyphenyl)propanamido}-2-methylpropanamido)-3-phenylpropanamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N(CC=C)CC=C)C(O)=O

InChI Identifier

InChI=1S/C34H46N4O6/c1-7-18-38(19-8-2)29(22-25-14-16-26(39)17-15-25)31(41)37-34(5,6)33(44)36-27(21-24-12-10-9-11-13-24)30(40)35-28(32(42)43)20-23(3)4/h7-17,23,27-29,39H,1-2,18-22H2,3-6H3,(H,35,40)(H,36,44)(H,37,41)(H,42,43)

InChI Key

BGJPRBZZLWCLJW-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
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Fatty amide
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.01 g/L	ALOGPS
logP	3.78	ALOGPS
logP	2.3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	6.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.07 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	170.39 m³·mol⁻¹	ChemAxon
Polarizability	65.44 Å³	ChemAxon
Number of Rings	2	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

HMDB0253362

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9933081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11758380

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine (CFc000232889)

MOL for CFc000232889 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

3D MOL for CFc000232889 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

3D SDF for CFc000232889 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

3D-SDF for CFc000232889 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

PDB for CFc000232889 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

3D PDB for CFc000232889 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

SMILES for CFc000232889 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

INCHI for CFc000232889 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

Structure for CFc000232889 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)

3D Structure for CFc000232889 (N,N-Diallyl-tyrosyl-alpha-aminoisobutyric acid-phenylalanyl-leucine)