[(2r,3s,4s,5r,6r)-2-[(2r,3s,4s,5s,6s)-2-[(1r,2s)-2-[[6-amino-2-[(1s)-3-amino-1-[[(2s)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2r,3s,4s)-3-hydroxy-5-[[(2s,3r)-3-hydroxy-1-oxo-1-[2-[4-[4-[3-[[(1s)-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]-4-methyl-5-oxopentan-2-yl]amino]-1-(1h-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate (CED0310264)

Record Information
Version1.0
Creation Date2026-09-01 08:25:21 UTC
Update Date2026-09-01 08:25:21 UTC
Accession NumberCHEM355981
Identification
Common Name[(2r,3s,4s,5r,6r)-2-[(2r,3s,4s,5s,6s)-2-[(1r,2s)-2-[[6-amino-2-[(1s)-3-amino-1-[[(2s)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2r,3s,4s)-3-hydroxy-5-[[(2s,3r)-3-hydroxy-1-oxo-1-[2-[4-[4-[3-[[(1s)-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]-4-methyl-5-oxopentan-2-yl]amino]-1-(1h-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
ClassSmall Molecule
Description
[(2r,3s,4s,5r,6r)-2-[(2r,3s,4s,5s,6s)-2-[(1r,2s)-2-[[6-amino-2-[(1s)-3-amino-1-[[(2s)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2r,3s,4s)-3-hydroxy-5-[[(2s,3r)-3-hydroxy-1-oxo-1-[2-[4-[4-[3-[[(1s)-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]-4-methyl-5-oxopentan-2-yl]amino]-1-(1h-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate is a compound with the formula C61H88N18O21S2. With an average molecular weight of 1,474 g/mol, [(2r,3s,4s,5r,6r)-2-[(2r,3s,4s,5s,6s)-2-[(1r,2s)-2-[[6-amino-2-[(1s)-3-amino-1-[[(2s)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2r,3s,4s)-3-hydroxy-5-[[(2s,3r)-3-hydroxy-1-oxo-1-[2-[4-[4-[3-[[(1s)-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]-4-methyl-5-oxopentan-2-yl]amino]-1-(1h-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC61H88N18O21S2
Average Molecular MassNot Available
Monoisotopic Mass1472.581 g/mol
CAS Registry Number68247-85-8
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)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C)C7=CC=CC=C7)O
InChI IdentifierInChI=1S/C61H88N18O21S2/c1-24-39(76-52(79-50(24)64)31(16-37(63)83)71-17-30(62)51(65)89)56(93)78-41(47(32-18-67-23-72-32)98-60-49(45(87)43(85)35(19-80)97-60)99-59-46(88)48(100-61(66)95)44(86)36(20-81)96-59)57(94)73-27(4)42(84)25(2)53(90)77-40(28(5)82)55(92)70-15-12-38-74-34(22-101-38)58-75-33(21-102-58)54(91)69-14-9-13-68-26(3)29-10-7-6-8-11-29/h6-8,10-11,18,21-23,25-28,30-31,35-36,40-49,59-60,68,71,80-82,84-88H,9,12-17,19-20,62H2,1-5H3,(H2,63,83)(H2,65,89)(H2,66,95)(H,67,72)(H,69,91)(H,70,92)(H,73,94)(H,77,90)(H,78,93)(H2,64,76,79)/t25-,26-,27+,28+,30-,31-,35-,36+,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,59+,60-/m0/s1
InChI KeyQIMGFXOHTOXMQP-GFAGFCTOSA-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
3245.0Log mg/kg[1800:5800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Rhombotin-2 structureClick to view 3D structureRhombotin-2P25791HumansPredicted (SEA)173.215
Click to view 3D structureBTB/POZ domain-containing protein KCTD11Q693B1HumansPredicted (SEA)191.353
Caveolin-1 structureClick to view 3D structureCaveolin-1Q03135HumansPredicted (SEA)193.611
IgG receptor FcRn large subunit p51 structureClick to view 3D structureIgG receptor FcRn large subunit p51P55899HumansPredicted (SEA)214.163
Click to view 3D structureGlucagon-like peptide 2 receptorQ9Z0W0Rattus norvegicusPredicted (SEA)203.186
Glucagon-like peptide 1 receptor structureClick to view 3D structureGlucagon-like peptide 1 receptorP43220HumansPredicted (SEA)2109.64
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)4941.48
Glucagon-like peptide 2 receptor structureClick to view 3D structureGlucagon-like peptide 2 receptorO95838HumansPredicted (SEA)221.637
Click to view 3D structureHistamine H2 receptorP47747Cavia porcellusPredicted (SEA)1012.12
Click to view 3D structurePhospho-N-acetylmuramoyl-pentapeptide-transferaseO66465Aquifex aeolicus (strain VF5)Predicted (SEA)7.23998
Click to view 3D structurePhospho-N-acetylmuramoyl-pentapeptide-transferaseP9WMW7Mycobacterium tuberculosisPredicted (SEA)44.2962
Neuropeptide Y receptor type 2 structureClick to view 3D structureNeuropeptide Y receptor type 2P49146HumansPredicted (SEA)2143.5
Click to view 3D structureSclerostinQ99P67Rattus norvegicusPredicted (SEA)227.32
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)6487.56
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)6843.1
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)7029.47
Click to view 3D structureGlucagon-like peptide 1 receptorO35659Mus musculusPredicted (SEA)244.213
Histamine H4 receptor structureClick to view 3D structureHistamine H4 receptorQ9H3N8HumansPredicted (SEA)4286.85
1,4-dihydroxy-2-naphthoyl-CoA synthase structureClick to view 3D structure1,4-dihydroxy-2-naphthoyl-CoA synthaseP9WNP5Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)57.3749
Glypican-3 structureClick to view 3D structureGlypican-3P51654HumansPredicted (SEA)183.413
N-alpha-acetyltransferase 40 structureClick to view 3D structureN-alpha-acetyltransferase 40Q86UY6HumansPredicted (SEA)100.659
Click to view 3D structureEndo-beta-N-acetylglucosaminidaseQ9ZB22Arthrobacter protophormiaePredicted (SEA)18.606
Click to view 3D structureDickkopf WNT-signaling pathway inhibitor 1A6I0Z0Rattus norvegicusPredicted (SEA)231.056
Neuropeptide Y receptor type 1 structureClick to view 3D structureNeuropeptide Y receptor type 1P25929HumansPredicted (SEA)2648.12
Click to view 3D structureHistone acetyltransferase GCN5Q245K9Tetrahymena thermophila (strain SB210)Predicted (SEA)136.625
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available