5-[4-[(2s,5s,11s,14r)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (CHEM351927)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2026-09-01 01:09:22 UTC
Update Date2026-09-01 01:09:22 UTC
Accession NumberCHEM351927
Identification
Common Name5-[4-[(2s,5s,11s,14r)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
ClassSmall Molecule
Description5-[4-[(2s,5s,11s,14r)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid has the chemical formula C42H64N12O14. With an average molecular weight of 961.00 g/mol, 5-[4-[(2s,5s,11s,14r)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is a heavy molecule.
Contaminant SourcesNot Available
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC42H64N12O14
Average Molecular MassNot Available
Monoisotopic Mass960.466 g/mol
CAS Registry Number1414595-49-5
IUPAC Name5-[4-[(2s,5s,11s,14r)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
Traditional NameNot Available
SMILESC1CN(CCN(CCN1CC(=O)O)C(CCC(=O)NCCCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CC(=O)O)CCCN=C(N)N)C(=O)O)CC(=O)O
InChI IdentifierInChI=1S/C42H64N12O14/c43-42(44)46-14-6-10-27-37(63)47-23-33(56)48-30(22-34(57)58)40(66)51-29(21-26-7-2-1-3-8-26)39(65)50-28(38(64)49-27)9-4-5-13-45-32(55)12-11-31(41(67)68)54-19-17-52(24-35(59)60)15-16-53(18-20-54)25-36(61)62/h1-3,7-8,27-31H,4-6,9-25H2,(H,45,55)(H,47,63)(H,48,56)(H,49,64)(H,50,65)(H,51,66)(H,57,58)(H,59,60)(H,61,62)(H,67,68)(H4,43,44,46)/t27-,28-,29+,30-,31?/m0/s1
InChI KeyNRPCBYZZKTZCKW-SJXZDAAPSA-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