ChemFOnt: Showing chemical card for (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CFc000237519)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:56 UTC

Chemfont ID

CFc000237519

Molecule Identification

Common Name

(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

Definition

(2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-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 (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3As,6as)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate	Generator
1-{2-carboxy-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl}-octahydrocyclopenta[b]pyrrole-2-carboxylate	HMDB

Chemical Formula

C₂₃H₃₀N₂O₇

Average Molecular Weight

446.5

Monoisotopic Molecular Weight

446.205301314

IUPAC Name

1-{2-carboxy-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl}-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

Traditional Name

1-{2-carboxy-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl}-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(CCC1=CC=CC=C1)NC(C(O)=O)C(=O)N1C2CCCC2CC1C(O)=O

InChI Identifier

InChI=1S/C23H30N2O7/c1-2-32-23(31)16(12-11-14-7-4-3-5-8-14)24-19(22(29)30)20(26)25-17-10-6-9-15(17)13-18(25)21(27)28/h3-5,7-8,15-19,24H,2,6,9-13H2,1H3,(H,27,28)(H,29,30)

InChI Key

DLLRWMXFTBEUQP-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
Alpha-amino acid ester
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Aralkylamine
Fatty acid ester
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	0.13 g/L	ALOGPS
logP	0.66	ALOGPS
logP	1.67	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	4.44	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	112.67 m³·mol⁻¹	ChemAxon
Polarizability	46.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0257995

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

76067111

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CFc000237519)

MOL for CFc000237519 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

3D MOL for CFc000237519 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

3D SDF for CFc000237519 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

3D-SDF for CFc000237519 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

PDB for CFc000237519 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

3D PDB for CFc000237519 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

SMILES for CFc000237519 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

INCHI for CFc000237519 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

Structure for CFc000237519 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)

3D Structure for CFc000237519 ((2S,3As,6aS)-1-[(2R)-2-carboxy-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid)