ChemFOnt: Showing chemical card for 1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid (CFc000144867)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:18 UTC

Chemfont ID

CFc000144867

Molecule Identification

Common Name

Definition

1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-[4-Carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₃₆H₅₁N₇O₁₂

Average Molecular Weight

773.841

Monoisotopic Molecular Weight

773.35957011

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)C1CCCN1)C(O)=NC(CC1=CC(O)=C(O)C=C1)C(O)=NCC(=O)N1CCCC1C(O)=NC(CCC(O)=O)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C36H51N7O12/c1-19(2)30(41-32(50)21-6-3-13-37-21)34(52)40-23(16-20-9-11-26(44)27(45)17-20)31(49)38-18-28(46)42-14-4-7-24(42)33(51)39-22(10-12-29(47)48)35(53)43-15-5-8-25(43)36(54)55/h9,11,17,19,21-25,30,37,44-45H,3-8,10,12-16,18H2,1-2H3,(H,38,49)(H,39,51)(H,40,52)(H,41,50)(H,47,48)(H,54,55)

InChI Key

HDUPUIPPIHIOEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Pyrrolidine carboxylic acid
Catechol
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-1.3	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	9.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	298.07 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	193.19 m³·mol⁻¹	ChemAxon
Polarizability	79.09 Å³	ChemAxon
Number of Rings	4	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

HMDB0164459

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 1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid (CFc000144867)

MOL for CFc000144867 (1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid)

3D MOL for CFc000144867 (1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid)

3D SDF for CFc000144867 (1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid)

3D-SDF for CFc000144867 (1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid)

PDB for CFc000144867 (1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid)

3D PDB for CFc000144867 (1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid)

SMILES for CFc000144867 (1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid)

INCHI for CFc000144867 (1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid)

Structure for CFc000144867 (1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid)

3D Structure for CFc000144867 (1-[4-carboxy-2-({[1-(2-{[3-(3,4-dihydroxyphenyl)-1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]propylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)butanoyl]pyrrolidine-2-carboxylic acid)