ChemFOnt: Showing chemical card for 1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid (CFc000144828)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:14 UTC

Chemfont ID

CFc000144828

Molecule Identification

Common Name

Definition

1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid 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 1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₃₆H₅₁N₇O₁₁

Average Molecular Weight

757.842

Monoisotopic Molecular Weight

757.36465549

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)CCC(O)=O)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NCC(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C36H51N7O11/c1-20(2)30(40-32(49)25-6-3-16-42(25)35(52)26-7-4-17-43(26)34(51)23(37)13-14-29(46)47)33(50)39-24(18-21-9-11-22(44)12-10-21)31(48)38-19-28(45)41-15-5-8-27(41)36(53)54/h9-12,20,23-27,30,44H,3-8,13-19,37H2,1-2H3,(H,38,48)(H,39,50)(H,40,49)(H,46,47)(H,53,54)

InChI Key

CRHBABWCTMKLFH-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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Amino fatty acid
Hydroxy fatty acid
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Amino acid or derivatives
Carboxamide group
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Primary aliphatic amine
Primary amine
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	0.035 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-1.8	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	8.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	279.55 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	190.81 m³·mol⁻¹	ChemAxon
Polarizability	78.34 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

HMDB0164420

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-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid (CFc000144828)

MOL for CFc000144828 (1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid)

3D MOL for CFc000144828 (1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid)

3D SDF for CFc000144828 (1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid)

3D-SDF for CFc000144828 (1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid)

PDB for CFc000144828 (1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid)

3D PDB for CFc000144828 (1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid)

SMILES for CFc000144828 (1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid)

INCHI for CFc000144828 (1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid)

Structure for CFc000144828 (1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid)

3D Structure for CFc000144828 (1-(2-{[2-({2-[({1-[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetyl)pyrrolidine-2-carboxylic acid)