2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2r,3s,4s,5s,6s)-3-[(2s,3r,4r,5s)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1h-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (CED0309121)

Record Information
Version1.0
Creation Date2026-09-01 06:45:42 UTC
Update Date2026-09-01 06:45:42 UTC
Accession NumberCHEM354797
Identification
Common Name2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2r,3s,4s,5s,6s)-3-[(2s,3r,4r,5s)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1h-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
ClassSmall Molecule
Description
2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2r,3s,4s,5s,6s)-3-[(2s,3r,4r,5s)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1h-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is a chemical compound with the formula C51H75N17O21S2. With an average molecular weight of 1,326 g/mol, 2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2r,3s,4s,5s,6s)-3-[(2s,3r,4r,5s)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1h-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is a heavy molecule. This compound is found in or released from three recorded sources associated with food, food processing, and cookware. Specifically, these sources include the preparation of wort, fermentation processes for beer, and the preparation of wine or sparkling wine.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC51H75N17O21S2
Average Molecular MassNot Available
Monoisotopic Mass1325.476 g/mol
CAS Registry Number11006-33-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)(C)OC4C(C(C(C(O4)CO)O)(C(=O)N)O)O)C(=O)NC(C)C(C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)N)O
InChI IdentifierInChI=1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27(53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)33(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-18(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13-91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9,11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81)(H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)/t17?,18?,20?,21?,24?,25-,26?,30?,31?,32?,33+,34?,35-,36-,37-,47-,49-,50-,51+/m0/s1
InChI KeyQRBLKGHRWFGINE-UGWAGOLRSA-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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1236.0Log mg/kg[700:2200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureInosine-5'-monophosphate dehydrogenase 2P24547Mus musculusPredicted (SEA)70.5314
Click to view 3D structureEnvelope glycoprotein gp160P19550Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)Predicted (SEA)171.969
IgG receptor FcRn large subunit p51 structureClick to view 3D structureIgG receptor FcRn large subunit p51P55899HumansPredicted (SEA)335.764
Histidine--tRNA ligase, cytoplasmic structureClick to view 3D structureHistidine--tRNA ligase, cytoplasmicP12081HumansPredicted (SEA)108.444
BTB/POZ domain-containing protein KCTD12 structureClick to view 3D structureBTB/POZ domain-containing protein KCTD12Q96CX2HumansPredicted (SEA)312.331
Click to view 3D structureCadherin-2P19022HumansPredicted (SEA)92.952
Melanoma-associated antigen 4 structureClick to view 3D structureMelanoma-associated antigen 4P43358HumansPredicted (SEA)160.369
Rhombotin-2 structureClick to view 3D structureRhombotin-2P25791HumansPredicted (SEA)329.069
Caveolin-1 structureClick to view 3D structureCaveolin-1Q03135HumansPredicted (SEA)285.629
Melanocortin receptor 4 structureClick to view 3D structureMelanocortin receptor 4P32245HumansPredicted (SEA)5538.43
Click to view 3D structureBTB/POZ domain-containing protein KCTD11Q693B1HumansPredicted (SEA)320.272
Neuropeptide Y receptor type 2 structureClick to view 3D structureNeuropeptide Y receptor type 2P49146HumansPredicted (SEA)5191.76
Click to view 3D structurePlacenta growth factorP49764Mus musculusPredicted (SEA)243.59
Glucagon-like peptide 1 receptor structureClick to view 3D structureGlucagon-like peptide 1 receptorP43220HumansPredicted (SEA)5776.02
Click to view 3D structureCatenin beta-1Q02248Mus musculusPredicted (SEA)228.254
Click to view 3D structureGlucagon-like peptide 2 receptorQ9Z0W0Rattus norvegicusPredicted (SEA)311.163
Click to view 3D structureDickkopf WNT-signaling pathway inhibitor 1A6I0Z0Rattus norvegicusPredicted (SEA)320.505
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)5373.0
Click to view 3D structureHistone acetyltransferase GCN5Q245K9Tetrahymena thermophila (strain SB210)Predicted (SEA)200.462
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)5831.37
Neuropeptide Y receptor type 1 structureClick to view 3D structureNeuropeptide Y receptor type 1P25929HumansPredicted (SEA)5628.34
Click to view 3D structureSclerostinQ99P67Rattus norvegicusPredicted (SEA)341.602
Sodium channel protein type 9 subunit alpha structureClick to view 3D structureSodium channel protein type 9 subunit alphaQ15858HumansPredicted (SEA)6736.84
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)5005.08
N-alpha-acetyltransferase 40 structureClick to view 3D structureN-alpha-acetyltransferase 40Q86UY6HumansPredicted (SEA)177.496
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available