ChemFOnt: Showing chemical card for (2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CFc000230440)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:00 UTC

Chemfont ID

CFc000230440

Molecule Identification

Common Name

(2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

Definition

(2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₁N₅O₅

Average Molecular Weight

363.374

Monoisotopic Molecular Weight

363.154268796

IUPAC Name

1-[3-(4H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

1-[3-(4H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CCCN1C(=O)C(CC1C=NC=N1)NC(=O)C1CCC(=O)N1

InChI Identifier

InChI=1S/C16H21N5O5/c22-13-4-3-10(19-13)14(23)20-11(6-9-7-17-8-18-9)15(24)21-5-1-2-12(21)16(25)26/h7-12H,1-6H2,(H,19,22)(H,20,23)(H,25,26)

InChI Key

ADDJKOLVQCQUMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
Imidazolyl carboxylic acid derivative
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Imidazole
Pyrrolidine
Pyrroline
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Lactim
Carboxamide group
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.34 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-3.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	3.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.51 m³·mol⁻¹	ChemAxon
Polarizability	34.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0250908

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15182835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20564081

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CFc000230440)

MOL for CFc000230440 ((2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid)

3D MOL for CFc000230440 ((2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid)

3D SDF for CFc000230440 ((2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid)

3D-SDF for CFc000230440 ((2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid)

PDB for CFc000230440 ((2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid)

3D PDB for CFc000230440 ((2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid)

SMILES for CFc000230440 ((2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid)

INCHI for CFc000230440 ((2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid)

Structure for CFc000230440 ((2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid)

3D Structure for CFc000230440 ((2S)-1-[(2S)-3-(4H-Imidazol-4-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid)