(2s)-n-[(2s)-1-[[(2s)-6-amino-1-[[2-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-6-amino-1-[[(2s)-6-amino-1-[[(2s)-1-[[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2s,3s)-2-amino-3-methylpentanoyl]amino]butanediamide (CED0311406)

Record Information
Version1.0
Creation Date2026-09-01 10:07:08 UTC
Update Date2026-09-01 10:07:08 UTC
SynCED IDCED0311406
Secondary Accession Numbers
  • CHEM357177
Identification
Common Name(2s)-n-[(2s)-1-[[(2s)-6-amino-1-[[2-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-6-amino-1-[[(2s)-6-amino-1-[[(2s)-1-[[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2s,3s)-2-amino-3-methylpentanoyl]amino]butanediamide
ClassSmall Molecule
Description
(2s)-n-[(2s)-1-[[(2s)-6-amino-1-[[2-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-6-amino-1-[[(2s)-6-amino-1-[[(2s)-1-[[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2s,3s)-2-amino-3-methylpentanoyl]amino]butanediamide has the chemical formula C73H126N20O15S. With an average molecular weight of 1,556 g/mol, (2s)-n-[(2s)-1-[[(2s)-6-amino-1-[[2-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-6-amino-1-[[(2s)-6-amino-1-[[(2s)-1-[[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2s,3s)-2-amino-3-methylpentanoyl]amino]butanediamide is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC73H126N20O15S
Average Molecular MassNot Available
Monoisotopic Mass1554.943 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N)N
InChI IdentifierInChI=1S/C73H126N20O15S/c1-13-41(7)59(78)72(107)92-56(36-57(77)94)71(106)91-55(35-46-37-80-48-24-16-15-23-47(46)48)70(105)87-49(25-17-20-29-74)65(100)81-38-58(95)93-60(42(8)14-2)73(108)84-43(9)62(97)82-44(10)63(98)86-52(28-32-109-12)66(101)83-45(11)64(99)85-50(26-18-21-30-75)67(102)88-51(27-19-22-31-76)68(103)90-54(34-40(5)6)69(104)89-53(61(79)96)33-39(3)4/h15-16,23-24,37,39-45,49-56,59-60,80H,13-14,17-22,25-36,38,74-76,78H2,1-12H3,(H2,77,94)(H2,79,96)(H,81,100)(H,82,97)(H,83,101)(H,84,108)(H,85,99)(H,86,98)(H,87,105)(H,88,102)(H,89,104)(H,90,103)(H,91,106)(H,92,107)(H,93,95)/t41-,42-,43-,44-,45-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1
InChI KeyFYJKBFOGJAVCAL-MRBAVNCWSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000595Ships?Ships, as vehicles for international trade and transportation, can be significant sources of synthetic chemical contamination in marine environments.Marine, shipping & aquaculturePubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Apoptosis-associated speck-like protein containing a CARD structureClick to view 3D structureApoptosis-associated speck-like protein containing a CARDQ9ULZ3HumansPredicted (SEA)
Prediction Confidence Score
0.629
Applicability Domain
0.629
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
Click to view 3D structureGlucagon-like peptide 2 receptorQ9Z0W0Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.569
Applicability Domain
0.569
Statistical Significance
0.0024
Supporting Reference Compounds
1
E-value
18.8395
Glucagon-like peptide 1 receptor structureClick to view 3D structureGlucagon-like peptide 1 receptorP43220HumansPredicted (SEA)
Prediction Confidence Score
0.569
Applicability Domain
0.592
Statistical Significance
0.0035
Supporting Reference Compounds
67
E-value
27.4808
Glucagon-like peptide 2 receptor structureClick to view 3D structureGlucagon-like peptide 2 receptorO95838HumansPredicted (SEA)
Prediction Confidence Score
0.566
Applicability Domain
0.569
Statistical Significance
0.0024
Supporting Reference Compounds
4
E-value
18.9952
Click to view 3D structureMonofunctional C1-tetrahydrofolate synthase, mitochondrialQ6UB35HumansPredicted (SEA)
Prediction Confidence Score
0.565
Applicability Domain
0.565
Statistical Significance
5.60e-04
Supporting Reference Compounds
1
E-value
4.35956
Segment polarity protein dishevelled homolog DVL-2 structureClick to view 3D structureSegment polarity protein dishevelled homolog DVL-2O14641HumansPredicted (SEA)
Prediction Confidence Score
0.564
Applicability Domain
0.564
Statistical Significance
4.20e-04
Supporting Reference Compounds
1
E-value
3.26967
Click to view 3D structureGlucagon receptorP30082Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.556
Applicability Domain
0.592
Statistical Significance
0.0025
Supporting Reference Compounds
15
E-value
19.6959
G-protein coupled receptor Mth structureClick to view 3D structureG-protein coupled receptor MthO97148Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.551
Applicability Domain
0.551
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
14.4021
AP-1 complex subunit beta-1 structureClick to view 3D structureAP-1 complex subunit beta-1Q10567HumansPredicted (SEA)
Prediction Confidence Score
0.541
Applicability Domain
0.541
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.7135
Caveolin-1 structureClick to view 3D structureCaveolin-1Q03135HumansPredicted (SEA)
Prediction Confidence Score
0.538
Applicability Domain
0.538
Statistical Significance
0.003
Supporting Reference Compounds
1
E-value
23.4326
Growth/differentiation factor 8 structureClick to view 3D structureGrowth/differentiation factor 8O14793HumansPredicted (SEA)
Prediction Confidence Score
0.528
Applicability Domain
0.568
Statistical Significance
0.0012
Supporting Reference Compounds
2
E-value
9.6533
Neuropeptide Y receptor type 2 structureClick to view 3D structureNeuropeptide Y receptor type 2P49146HumansPredicted (SEA)
Prediction Confidence Score
0.522
Applicability Domain
0.592
Statistical Significance
0.0046
Supporting Reference Compounds
57
E-value
36.122
Click to view 3D structureGlucagon-like peptide 1 receptorO35659Mus musculusPredicted (SEA)
Prediction Confidence Score
0.518
Applicability Domain
0.556
Statistical Significance
0.0034
Supporting Reference Compounds
8
E-value
26.313
Gastrin-releasing peptide receptor structureClick to view 3D structureGastrin-releasing peptide receptorP30550HumansPredicted (SEA)
Prediction Confidence Score
0.507
Applicability Domain
0.586
Statistical Significance
0.0011
Supporting Reference Compounds
15
E-value
8.71911
Click to view 3D structureFrizzled-1Q08463Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.504
Applicability Domain
0.556
Statistical Significance
0.0012
Supporting Reference Compounds
2
E-value
9.18621
Click to view 3D structureFrizzled-2Q08464Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.504
Applicability Domain
0.556
Statistical Significance
0.0012
Supporting Reference Compounds
2
E-value
9.18621
Click to view 3D structureGlucagon receptorQ61606Mus musculusPredicted (SEA)
Prediction Confidence Score
0.502
Applicability Domain
0.556
Statistical Significance
0.0032
Supporting Reference Compounds
13
E-value
24.6004
Click to view 3D structureGastrin-releasing peptide receptorP52500Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.5
Applicability Domain
0.5
Statistical Significance
0.001
Supporting Reference Compounds
1
E-value
8.09632
Click to view 3D structureGlucagon-1O42143Xenopus laevisPredicted (SEA)
Prediction Confidence Score
0.5
Applicability Domain
0.5
Statistical Significance
0.0032
Supporting Reference Compounds
1
E-value
24.7561
Click to view 3D structureGastrin/cholecystokinin type B receptorP79266Bos taurusPredicted (SEA)
Prediction Confidence Score
0.491
Applicability Domain
0.491
Statistical Significance
7.00e-04
Supporting Reference Compounds
1
E-value
5.44945
Neuropeptide Y receptor type 1 structureClick to view 3D structureNeuropeptide Y receptor type 1P25929HumansPredicted (SEA)
Prediction Confidence Score
0.491
Applicability Domain
0.592
Statistical Significance
0.0052
Supporting Reference Compounds
65
E-value
40.793
Glucagon receptor structureClick to view 3D structureGlucagon receptorP47871HumansPredicted (SEA)
Prediction Confidence Score
0.48
Applicability Domain
0.546
Statistical Significance
0.0046
Supporting Reference Compounds
46
E-value
36.122
G-protein coupled receptor 15 structureClick to view 3D structureG-protein coupled receptor 15P49685HumansPredicted (SEA)
Prediction Confidence Score
0.477
Applicability Domain
0.477
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.4438
Gastric inhibitory polypeptide receptor structureClick to view 3D structureGastric inhibitory polypeptide receptorQ0P543Mus musculusPredicted (SEA)
Prediction Confidence Score
0.476
Applicability Domain
0.476
Statistical Significance
0.0034
Supporting Reference Compounds
1
E-value
26.3909
Alpha-cobratoxin structureClick to view 3D structureAlpha-cobratoxinP01391Naja kaouthiaPredicted (SEA)
Prediction Confidence Score
0.476
Applicability Domain
0.476
Statistical Significance
0.0034
Supporting Reference Compounds
1
E-value
26.1573
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available