CEND-1
(6S,9S,15S,18R,23R,26S,29S)-18-amino-6-(4-aminobutyl)-9,26-bis(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontane-23-carboxylic acid
Molecular Identity
CEND-1
(6S,9S,15S,18R,23R,26S,29S)-18-amino-6-(4-aminobutyl)-9,26-bis(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontane-23-carboxylic acid
PubChem CID: 134611625
2D Structure
Properties
C35H57N13O14S2
Molecular Formula
948.00
Molecular Weight
g/mol
947.3589
Exact Mass
Da
-11.3
XLogP
Drug-like (Lipinski: < 5)
503
TPSA
May have limited oral absorption
14
H-Bond Donors
19
H-Bond Acceptors
1750
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
CEND-1Internalized-arginylglycylaspartic acid cyclic peptideRefChem:1081327CEND 1LSTA 11392278-76-0iRGD peptidec(CRGDKGPDC)iRGDUNII-Z8MXU5GH4Q(6S,9S,15S,18R,23R,26S,29S)-18-amino-6-(4-aminobutyl)-9,26-bis(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontane-23-carboxylic acidL-Cysteine, L-cysteinyl-L-arginylglycyl-L-alpha-aspartyl-L-lysylglycyl-L-prolyl-L-alpha-aspartyl-, cyclic (1-->9)-disulfideC35H57N13O14S2iRGD-peptide2,2'-((3S,6R,11R,14S,20S,23S,31aS)-11-amino-23-(4-aminobutyl)-6-carboxy-14-(3-guanidinopropyl)-1,4,12,15,18,21,24,27-octaoxooctacosahydro-1H-pyrrolo[2,1-j][1,2]dithia[5,8,11,14,17,20,23,26]octaazacyclononacosine-3,20-diyl)diacetic acid
Data from PubChem (NCBI)
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