3-[(2-amino-3-methylbutanoyl)amino]-4-[[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-4-[2-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-4-oxobutanoic acid (CHEM220395)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2026-08-22 19:35:45 UTC
Update Date2026-08-22 19:35:45 UTC
Accession NumberCHEM220395
Identification
Common Name3-[(2-amino-3-methylbutanoyl)amino]-4-[[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-4-[2-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-4-oxobutanoic acid
ClassSmall Molecule
Description3-[(2-amino-3-methylbutanoyl)amino]-4-[[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-4-[2-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-4-oxobutanoic acid belongs to the polypeptides, a class of organic polymers within the organic compounds. With an average molecular weight of 1,299 g/mol, 3-[(2-amino-3-methylbutanoyl)amino]-4-[[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-4-[2-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-4-oxobutanoic acid is a heavy molecule. Its chemical formula is C55H78N16O17S2.
Contaminant SourcesNot Available
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC55H78N16O17S2
Average Molecular Mass1299.400 g/mol
Monoisotopic Mass1298.517 g/mol
CAS Registry Number100930-18-5
IUPAC Name3-[(2-amino-3-methylbutanoyl)amino]-4-[[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-4-[2-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-4-oxobutanoic acid
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C55H78N16O17S2/c1-27(2)44(58)53(87)68-36(23-42(75)76)50(84)69-37-25-89-90-26-38(54(88)71-19-7-11-39(71)52(86)64-31(10-6-18-61-55(59)60)45(79)62-24-43(77)78)70-49(83)35(22-41(57)74)67-46(80)32(16-17-40(56)73)63-47(81)33(20-28-8-4-3-5-9-28)65-48(82)34(66-51(37)85)21-29-12-14-30(72)15-13-29/h3-5,8-9,12-15,27,31-39,44,72H,6-7,10-11,16-26,58H2,1-2H3,(H2,56,73)(H2,57,74)(H,62,79)(H,63,81)(H,64,86)(H,65,82)(H,66,85)(H,67,80)(H,68,87)(H,69,84)(H,70,83)(H,75,76)(H,77,78)(H4,59,60,61)
InChI KeyPRWNILGOKADWST-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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 KeyView
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available