ChemFOnt: Showing chemical card for Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)- (CFc000232481)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:42 UTC

Chemfont ID

CFc000232481

Molecule Identification

Common Name

Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-

Definition

Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)- belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms). Based on a literature review very few articles have been published on Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈N₂O₇S

Average Molecular Weight

546.68

Monoisotopic Molecular Weight

546.239972746

IUPAC Name

3-{[(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,4-benzothiazepin-8-yl)methyl]amino}pentanedioic acid

Traditional Name

3-{[(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl)methyl]amino}pentanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCC1(CC)CS(=O)(=O)C2=CC(CNC(CC(O)=O)CC(O)=O)=C(OC)C=C2C(N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)

InChI Key

CZGVOBIGEBDYTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazepines

Sub Class

Not Available

Direct Parent

Benzothiazepines

Alternative Parents

Substituents

Benzothiazepine
Anisole
Phenol ether
Alkyl aryl ether
Amino fatty acid
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Sulfone
Amino acid or derivatives
Amino acid
Azacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Carbonyl group
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organonitrogen 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	0.0074 g/L	ALOGPS
logP	0.8	ALOGPS
logP	-0.74	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.02	ChemAxon
pKa (Strongest Basic)	8.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.03 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	143.38 m³·mol⁻¹	ChemAxon
Polarizability	58.45 Å³	ChemAxon
Number of Rings	3	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

HMDB0252953

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

61717132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54576026

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)- (CFc000232481)

MOL for CFc000232481 (Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-)

3D MOL for CFc000232481 (Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-)

3D SDF for CFc000232481 (Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-)

3D-SDF for CFc000232481 (Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-)

PDB for CFc000232481 (Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-)

3D PDB for CFc000232481 (Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-)

SMILES for CFc000232481 (Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-)

INCHI for CFc000232481 (Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-)

Structure for CFc000232481 (Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-)

3D Structure for CFc000232481 (Pentanedioic acid, 3-((((3R,5R)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-)