bantag-1

Ligand id: 6176

Name: bantag-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 8
Rotatable bonds 29
Topological polar surface area 199.26
Molecular weight 894.63
XLogP 4.71
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-(cyclohexa-1,3-dien-1-yl)-N-methylpropanamido)-3-{[1-cyclohexyl-3-hydroxy-4-({3-methyl-1-[({5-[(trimethylazaniumyl)methyl]cyclohexa-1,5-dien-1-yl}methyl)carbamoyl]butyl}carbamoyl)butan-2-yl]amino}-3-hydroxypropyl]-1H-imidazol-3-ium
Database Links
PubChem CID 73755180
Search Google for chemical match using the InChIKey DAWSYEXBFLQUER-SLMIJXFKSA-P
Search Google for chemicals with the same backbone DAWSYEXBFLQUER
Search UniChem for chemical match using the InChIKey DAWSYEXBFLQUER-SLMIJXFKSA-P
Search UniChem for chemicals with the same backbone DAWSYEXBFLQUER
Comments
This compound is represented here without its trifluoroacatate salt. Image redrawn from the illustration contained in Supplemental Materials of the conceptual article [1].