(2s)-2-[[(2s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[2-[[(2s)-1-[(2s)-1-[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CED0078548)

Record Information
Version1.0
Creation Date2026-08-22 19:37:31 UTC
Update Date2026-08-22 19:37:31 UTC
SynCED IDCED0078548
Secondary Accession Numbers
  • CHEM220420
Identification
Common Name(2s)-2-[[(2s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[2-[[(2s)-1-[(2s)-1-[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
ClassSmall Molecule
Description
(2s)-2-[[(2s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[2-[[(2s)-1-[(2s)-1-[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid belongs to the polypeptides, a class of organic polymers within the organic compounds. It has the formula C56H85N17O12. With an average molecular weight of 1,188 g/mol, (2s)-2-[[(2s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[2-[[(2s)-1-[(2s)-1-[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC56H85N17O12
Average Molecular Mass1188.400 g/mol
Monoisotopic Mass1187.656 g/mol
CAS Registry Number342-10-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChI KeyFYSKZKQBTVLYEQ-FSLKYBNLSA-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
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsPubChem
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
Adapter molecule crk structureClick to view 3D structureAdapter molecule crkP46108HumansPredicted (SEA)
Prediction Confidence Score
0.414
Applicability Domain
0.414
Statistical Significance
0.0053
Supporting Reference Compounds
1
E-value
40.9487
C5a anaphylatoxin chemotactic receptor 1 structureClick to view 3D structureC5a anaphylatoxin chemotactic receptor 1P30993Mus musculusPredicted (SEA)
Prediction Confidence Score
0.397
Applicability Domain
0.397
Statistical Significance
0.0065
Supporting Reference Compounds
1
E-value
50.5241
Neuropilin-1 structureClick to view 3D structureNeuropilin-1Q9QWJ9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.392
Applicability Domain
0.407
Statistical Significance
0.0011
Supporting Reference Compounds
2
E-value
8.32987
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)
Prediction Confidence Score
0.374
Applicability Domain
0.427
Statistical Significance
0.0092
Supporting Reference Compounds
195
E-value
71.6991
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.377
Statistical Significance
0.0138
Supporting Reference Compounds
331
E-value
107.121
Click to view 3D structureB2 bradykinin receptorP25023Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.464
Statistical Significance
0.0033
Supporting Reference Compounds
10
E-value
26.0795
N-terminal Xaa-Pro-Lys N-methyltransferase 2 structureClick to view 3D structureN-terminal Xaa-Pro-Lys N-methyltransferase 2Q5VVY1HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.351
Statistical Significance
0.0055
Supporting Reference Compounds
1
E-value
42.9728
B2 bradykinin receptor structureClick to view 3D structureB2 bradykinin receptorP30411HumansPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.464
Statistical Significance
0.0035
Supporting Reference Compounds
18
E-value
27.0915
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.383
Statistical Significance
0.028
Supporting Reference Compounds
186
E-value
218.056
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.376
Statistical Significance
0.0336
Supporting Reference Compounds
532
E-value
261.573
Click to view 3D structureAppetite-regulating hormoneQ9BDJ6Bos taurusPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.348
Statistical Significance
0.0079
Supporting Reference Compounds
2
E-value
61.2673
Appetite-regulating hormone structureClick to view 3D structureAppetite-regulating hormoneQ9UBU3HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.348
Statistical Significance
0.0079
Supporting Reference Compounds
3
E-value
61.6566
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.37
Statistical Significance
0.0313
Supporting Reference Compounds
229
E-value
243.902
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.37
Statistical Significance
0.0262
Supporting Reference Compounds
199
E-value
204.199
Mucin-1 structureClick to view 3D structureMucin-1P15941HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.34
Statistical Significance
0.0106
Supporting Reference Compounds
1
E-value
82.4423
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.37
Statistical Significance
0.0422
Supporting Reference Compounds
527
E-value
328.913
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.37
Statistical Significance
0.0292
Supporting Reference Compounds
166
E-value
227.164
Click to view 3D structureProprotein convertase subtilisin/kexin type 4Q6UW60HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.336
Statistical Significance
0.0062
Supporting Reference Compounds
1
E-value
48.4222
Click to view 3D structureProprotein convertase subtilisin/kexin type 6Q63415Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.336
Statistical Significance
0.0062
Supporting Reference Compounds
1
E-value
48.4222
Click to view 3D structureNeuropeptide FF receptor 2Q9Y5X5HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.376
Statistical Significance
0.017
Supporting Reference Compounds
25
E-value
132.188
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.37
Statistical Significance
0.0391
Supporting Reference Compounds
427
E-value
304.468
Click to view 3D structureNeuromedin-U receptor 2Q8BZ39Mus musculusPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
0.0115
Supporting Reference Compounds
1
E-value
89.2931
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.369
Statistical Significance
0.0212
Supporting Reference Compounds
284
E-value
164.885
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.345
Statistical Significance
0.0296
Supporting Reference Compounds
164
E-value
230.512
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.37
Statistical Significance
0.0224
Supporting Reference Compounds
66
E-value
174.616
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available