2-[[28-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-13,22-di(butan-2-yl)-10,25-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tri(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CED0310314)

Record Information
Version1.0
Creation Date2026-09-01 08:29:42 UTC
Update Date2026-09-01 08:29:42 UTC
Accession NumberCHEM356031
Identification
Common Name2-[[28-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-13,22-di(butan-2-yl)-10,25-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tri(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
ClassSmall Molecule
Description
2-[[28-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-13,22-di(butan-2-yl)-10,25-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tri(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has the chemical formula C63H118N24O13S2. With an average molecular weight of 1,484 g/mol, 2-[[28-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-13,22-di(butan-2-yl)-10,25-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tri(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC63H118N24O13S2
Average Molecular MassNot Available
Monoisotopic Mass1482.875 g/mol
CAS Registry Number116229-36-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)CCCN=C(N)N)C(C)CC)C(C)C)C(C)C
InChI IdentifierInChI=1S/C63H118N24O13S2/c1-13-34(11)46-57(97)78-38(21-17-25-75-62(69)70)49(89)83-43(31(5)6)54(94)82-42(53(93)79-39(59(99)100)22-18-26-76-63(71)72)29-102-101-28-41(81-51(91)40(27-30(3)4)80-48(88)36(64)19-15-23-73-60(65)66)52(92)77-37(20-16-24-74-61(67)68)50(90)86-47(35(12)14-2)58(98)85-44(32(7)8)55(95)84-45(33(9)10)56(96)87-46/h30-47H,13-29,64H2,1-12H3,(H,77,92)(H,78,97)(H,79,93)(H,80,88)(H,81,91)(H,82,94)(H,83,89)(H,84,95)(H,85,98)(H,86,90)(H,87,96)(H,99,100)(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)
InChI KeyRHISNKCGUDDGEG-UHFFFAOYSA-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0000900000-44347830d62a565ae691Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-0220900000-9ac14af04b230edc10a0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01x0-9811000000-5db3dfb39600464e1c60Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001r-0000900000-2a9284bd3d96cb276027Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dr-1000900000-999fd5cb840a600a7e79Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9584500000-92c9e527bab28c6bdc8eNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
638Decorating TextilesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Somatostatin receptor type 4 structureClick to view 3D structureSomatostatin receptor type 4P31391HumansPredicted (SEA)30.9061
Click to view 3D structureVasopressin V1b receptorP47901HumansPredicted (SEA)19.3845
Vasopressin V2 receptor structureClick to view 3D structureVasopressin V2 receptorP30518HumansPredicted (SEA)22.4206
Click to view 3D structureOxytocin-like receptorQ5D7U5Gallus gallusPredicted (SEA)8.09632
Somatostatin receptor type 1 structureClick to view 3D structureSomatostatin receptor type 1P30872HumansPredicted (SEA)36.5113
Beclin-1 structureClick to view 3D structureBeclin-1Q14457HumansPredicted (SEA)55.8957
Click to view 3D structureCadherin-2P19022HumansPredicted (SEA)2.72472
Click to view 3D structureSomatostatin receptor type 5P30938Rattus norvegicusPredicted (SEA)26.3909
Click to view 3D structureSomatostatin receptor type 2P30875MousePredicted (SEA)26.5466
Click to view 3D structureMelanocortin receptor 5P41149Mus musculusPredicted (SEA)132.422
Sodium channel protein type 9 subunit alpha structureClick to view 3D structureSodium channel protein type 9 subunit alphaQ15858HumansPredicted (SEA)119.499
Click to view 3D structureVasopressin V2 receptorQ00788Rattus norvegicusPredicted (SEA)45.2304
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)88.281
Sodium channel protein type 4 subunit alpha structureClick to view 3D structureSodium channel protein type 4 subunit alphaP35499HumansPredicted (SEA)66.9503
Sodium channel protein type 8 subunit alpha structureClick to view 3D structureSodium channel protein type 8 subunit alphaQ9UQD0HumansPredicted (SEA)86.9576
Click to view 3D structureMelanocortin receptor 3P32244Rattus norvegicusPredicted (SEA)25.8459
Melanocyte-stimulating hormone receptor structureClick to view 3D structureMelanocyte-stimulating hormone receptorQ01726HumansPredicted (SEA)81.3524
Click to view 3D structureMelanocyte-stimulating hormone receptorQ01727Mus musculusPredicted (SEA)91.0057
Click to view 3D structureVoltage-dependent calcium channel alpha-1 subunitO18323Blattella germanicaPredicted (SEA)29.8163
Somatostatin receptor type 5 structureClick to view 3D structureSomatostatin receptor type 5P35346HumansPredicted (SEA)28.8042
Oxytocin receptor structureClick to view 3D structureOxytocin receptorP30559HumansPredicted (SEA)15.4141
Somatostatin receptor type 2 structureClick to view 3D structureSomatostatin receptor type 2P30874HumansPredicted (SEA)29.427
Tumor necrosis factor receptor superfamily member 10B structureClick to view 3D structureTumor necrosis factor receptor superfamily member 10BO14763HumansPredicted (SEA)30.7504
Vasopressin V1a receptor structureClick to view 3D structureVasopressin V1a receptorP37288HumansPredicted (SEA)21.7199
Somatostatin receptor type 3 structureClick to view 3D structureSomatostatin receptor type 3P32745HumansPredicted (SEA)35.3435
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available