(2s)-2-[[(2s)-6-amino-2-[[(2s,3r)-2-[[(2s,3r)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid (CED0084554)

Record Information

Version

1.0

Creation Date

2026-08-22 02:18:54 UTC

Update Date

2026-08-22 02:18:54 UTC

Accession Number

CHEM207889

Identification

Common Name

(2s)-2-[[(2s)-6-amino-2-[[(2s,3r)-2-[[(2s,3r)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid

Class

Small Molecule

Description

(2s)-2-[[(2s)-6-amino-2-[[(2s,3r)-2-[[(2s,3r)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 563.60 g/mol, (2s)-2-[[(2s)-6-amino-2-[[(2s,3r)-2-[[(2s,3r)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid is a heavy molecule. Its chemical formula is C23H45N7O9.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₃H₄₅N₇O₉

Average Molecular Mass

563.600 g/mol

Monoisotopic Mass

563.328 g/mol

CAS Registry Number

149128-48-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C23H45N7O9/c1-12(32)17(30-22(37)18(13(2)33)29-19(34)14(26)7-3-5-9-24)21(36)27-15(8-4-6-10-25)20(35)28-16(11-31)23(38)39/h12-18,31-33H,3-11,24-26H2,1-2H3,(H,27,36)(H,28,35)(H,29,34)(H,30,37)(H,38,39)/t12-,13-,14+,15+,16+,17+,18+/m1/s1

InChI Key

LDWBQGACJJOIKA-RHEFHGCGSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5739.0	Log mg/kg	[3200:10000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Arginase	Q8I384	Plasmodium falciparum	Predicted (SEA)	4.67095
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	4.5931
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	46.9431
Click to view 3D structure	Glutathionylspermidine synthase	P90518	Crithidia fasciculata	Predicted (SEA)	45.1525
Click to view 3D structure	Hepatitis C virus NS4A protein	D2K2A8	Hepatitis C virus	Predicted (SEA)	93.3412
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	7.00643
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	5.0602
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	39.5474
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	15.6477
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	281.036
Click to view 3D structure	Arginase-2, mitochondrial	P78540	Humans	Predicted (SEA)	7.31783
Click to view 3D structure	Proteasome component C5	P23724	Saccharomyces cerevisiae S288c	Predicted (SEA)	188.317
Click to view 3D structure	Programmed cell death 1 ligand 2	Q9WUL5	Mus musculus	Predicted (SEA)	6.30579
Click to view 3D structure	Programmed cell death 1 ligand 2	Q9BQ51	Humans	Predicted (SEA)	6.30579
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	115.684
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	113.582
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	29.5827
Click to view 3D structure	Ornithine transcarbamylase, mitochondrial	P00480	Humans	Predicted (SEA)	13.7015
Click to view 3D structure	Toll-like receptor 2	Q9QUN7	Mus musculus	Predicted (SEA)	65.549
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	11.0546
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	52.7818
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	15.6477
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	99.7249
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	384.186
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	8.71911