(2s)-6-amino-2-[[(2s)-2-[[(2r)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-n-(4-nitrophenyl)hexanamide (CED0287988)

Record Information

Version

1.0

Creation Date

2026-08-30 20:24:46 UTC

Update Date

2026-08-30 20:24:46 UTC

SynCED ID

CED0287988

Secondary Accession Numbers

CHEM333442

Identification

Common Name

(2s)-6-amino-2-[[(2s)-2-[[(2r)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-n-(4-nitrophenyl)hexanamide

Class

Small Molecule

Description

(2s)-6-amino-2-[[(2s)-2-[[(2r)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-n-(4-nitrophenyl)hexanamide is a chemical compound with the formula C23H38N6O5. It has an average molecular weight of 478.60 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₃H₃₈N₆O₅

Average Molecular Mass

Not Available

Monoisotopic Mass

478.290 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)CC(C(=O)NC(CCCCN)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(C(C)C)N

InChI Identifier

InChI=1S/C23H38N6O5/c1-14(2)13-19(28-23(32)20(25)15(3)4)22(31)27-18(7-5-6-12-24)21(30)26-16-8-10-17(11-9-16)29(33)34/h8-11,14-15,18-20H,5-7,12-13,24-25H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19-,20+/m0/s1

InChI Key

CAJXYXPLLJDEOB-SLFFLAALSA-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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2079.0 Log mg/kg [1200:3700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000592	Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.	Marine, shipping & aquaculture	PubChem
CEDs000595	Ships?Ships, as vehicles for international trade and transportation, can be significant sources of synthetic chemical contamination in marine environments.	Marine, shipping & aquaculture	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Proprotein convertase subtilisin/kexin type 6	P29122	Humans	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.444 Statistical Significance 0.0041 Supporting Reference Compounds 5 E-value 31.7625
Click to view 3D structure	Suppressor of tumorigenicity 14 protein homolog	P56677	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.357 Statistical Significance 0.0035 Supporting Reference Compounds 2 E-value 27.3251
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.373 Statistical Significance 0.0444 Supporting Reference Compounds 532 E-value 345.651
Click to view 3D structure	Prostaglandin F2-alpha receptor	Q28905	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.324 Statistical Significance 0.0086 Supporting Reference Compounds 1 E-value 66.8725
Click to view 3D structure	Telomeric repeat-binding factor 2	Q15554	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.323 Statistical Significance 0.0101 Supporting Reference Compounds 1 E-value 78.5499
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.429 Statistical Significance 0.0175 Supporting Reference Compounds 200 E-value 136.08
Click to view 3D structure	Hepatitis C virus NS4A protein	D2K2A8	Hepatitis C virus	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.316 Statistical Significance 0.0049 Supporting Reference Compounds 1 E-value 37.9904
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.368 Statistical Significance 0.0338 Supporting Reference Compounds 400 E-value 262.975
Click to view 3D structure	Apoptosis-associated speck-like protein containing a CARD	Q9ULZ3	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.314 Statistical Significance 0.0115 Supporting Reference Compounds 1 E-value 89.3709
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.368 Statistical Significance 0.0324 Supporting Reference Compounds 292 E-value 252.309
Click to view 3D structure	Cathepsin B	P07688	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.406 Statistical Significance 0.008 Supporting Reference Compounds 12 E-value 61.968
Click to view 3D structure	Furin	P09958	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.386 Statistical Significance 0.0095 Supporting Reference Compounds 16 E-value 74.1125
Click to view 3D structure	Cytosol aminopeptidase	P00727	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.304 Statistical Significance 0.0064 Supporting Reference Compounds 1 E-value 49.8235
Click to view 3D structure	Aminopeptidase N	P15684	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.304 Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.368 Statistical Significance 0.0214 Supporting Reference Compounds 136 E-value 166.286
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.429 Statistical Significance 0.0295 Supporting Reference Compounds 258 E-value 229.577
Click to view 3D structure	Serine protease hepsin	P05981	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.357 Statistical Significance 0.008 Supporting Reference Compounds 37 E-value 62.0458
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.31 Statistical Significance 0.0441 Supporting Reference Compounds 229 E-value 343.237
Click to view 3D structure	Chromobox protein homolog 7	O95931	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.325 Statistical Significance 0.0108 Supporting Reference Compounds 25 E-value 84.4664
Click to view 3D structure	Palmitoyl-protein thioesterase 1	P50897	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.299 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.6653
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.349 Statistical Significance 0.0122 Supporting Reference Compounds 47 E-value 95.2096
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.31 Statistical Significance 0.0406 Supporting Reference Compounds 186 E-value 315.834
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.31 Statistical Significance 0.0389 Supporting Reference Compounds 166 E-value 302.6
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	Prediction Confidence Score 0.422 Applicability Domain 0.422 Statistical Significance 4.70e-04 Supporting Reference Compounds 1 E-value 3.65891
Click to view 3D structure	Glutathionylspermidine synthase	P90518	Crithidia fasciculata	Predicted (SEA)	Prediction Confidence Score 0.394 Applicability Domain 0.394 Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408