ChemFOnt: Showing chemical card for N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid (CFc000239953)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:26 UTC

Chemfont ID

CFc000239953

Molecule Identification

Common Name

N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid

Definition

N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid, also known as 2-({4-carboxy-1-hydroxy-4-[(4-{[4-hydroxy-2-(hydroxymethyl)-6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butylidene}amino)pentanedioate, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-g-glutamyl-D-glutamate	Generator
N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-g-glutamyl-D-glutamic acid	Generator
N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamate	Generator
N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-γ-glutamyl-D-glutamate	Generator
N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-γ-glutamyl-D-glutamic acid	Generator
2-({4-carboxy-1-hydroxy-4-[(4-{[4-hydroxy-2-(hydroxymethyl)-6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butylidene}amino)pentanedioate	HMDB

Chemical Formula

C₃₂H₃₃N₅O₁₀

Average Molecular Weight

647.641

Monoisotopic Molecular Weight

647.222742283

IUPAC Name

2-{4-carboxy-4-[(4-{[2-(hydroxymethyl)-4-oxo-3H,4H,6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butanamido}pentanedioic acid

Traditional Name

2-{4-carboxy-4-[(4-{[2-(hydroxymethyl)-4-oxo-3H,6H,7H,8H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}phenyl)formamido]butanamido}pentanedioic acid

CAS Registry Number

Not Available

SMILES

OCC1=NC2=CC3=C(C=C2C(=O)N1)C(CC3)N(CC#C)C1=CC=C(C=C1)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)

InChI Key

NVHRBQOZEMFKLD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Hippuric acid or derivatives
Diazanaphthalene
Aminobenzamide
Aminobenzoic acid or derivatives
Quinazoline
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Indane
Benzamide
Benzoyl
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Hydroxypyrimidine
Aralkylamine
Pyrimidine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Amino acid
Carboxamide group
Tertiary amine
Secondary carboxylic acid amide
Acetylide
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Aromatic alcohol
Organic nitrogen compound
Carbonyl group
Alcohol
Primary alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.025 g/L	ALOGPS
logP	0.64	ALOGPS
logP	-0.0024	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	2.47	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	235.03 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	166.73 m³·mol⁻¹	ChemAxon
Polarizability	66.68 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

HMDB0260437

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

123305549

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid (CFc000239953)

MOL for CFc000239953 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

3D MOL for CFc000239953 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

3D SDF for CFc000239953 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

3D-SDF for CFc000239953 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

PDB for CFc000239953 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

3D PDB for CFc000239953 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

SMILES for CFc000239953 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

INCHI for CFc000239953 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

Structure for CFc000239953 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)

3D Structure for CFc000239953 (N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-gamma-Glutamyl-D-Glutamic Acid)