ChemFOnt: Showing chemical card for (2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide (CFc000239642)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:52 UTC

Chemfont ID

CFc000239642

Molecule Identification

Common Name

(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide

Definition

(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide 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 (2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboximidate	HMDB

Chemical Formula

C₂₇H₂₈Cl₂N₄O₅S

Average Molecular Weight

591.5

Monoisotopic Molecular Weight

590.1157466

IUPAC Name

1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide

Traditional Name

1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-tetrahydro-2'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=C(Cl)C=C(Cl)C=C4)C=C3)C(=O)N12

InChI Identifier

InChI=1S/C27H28Cl2N4O5S/c28-17-4-7-21(19(29)13-17)38-15-22(34)31-18-5-2-16(3-6-18)12-23(35)32-10-1-9-27(32)14-24-33(26(27)37)20(25(30)36)8-11-39-24/h2-7,13,20,24H,1,8-12,14-15H2,(H2,30,36)(H,31,34)

InChI Key

HBLHLJXFIPCEMW-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
Alpha-amino acid amide
Phenylacetamide
Alpha-amino acid or derivatives
Anilide
Diazaspirononane
Phenoxy compound
N-arylamide
Phenol ether
N-acylpyrrolidine
1,3-dichlorobenzene
Halobenzene
Chlorobenzene
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
1,3-thiazinane
2-pyrrolidone
Pyrrolidone
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Dialkylthioether
Hemithioaminal
Thioether
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
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	0.0039 g/L	ALOGPS
logP	3.15	ALOGPS
logP	2.78	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.35 m³·mol⁻¹	ChemAxon
Polarizability	58.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0260126

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30922933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73049151

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide (CFc000239642)

MOL for CFc000239642 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

3D MOL for CFc000239642 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

3D SDF for CFc000239642 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

3D-SDF for CFc000239642 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

PDB for CFc000239642 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

3D PDB for CFc000239642 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

SMILES for CFc000239642 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

INCHI for CFc000239642 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

Structure for CFc000239642 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

3D Structure for CFc000239642 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)