CAA0225   

GtoPdb Ligand ID: 6532

Compound class: Synthetic organic
Comment: Probe for autophagic proteolysis
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 120.06
Molecular weight 487.21
XLogP 2.67
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(C(Cc1ccccc1)NC(=O)C1OC1C(=O)NCCc1ccc(cc1)O)NCc1ccccc1
Isomeric SMILES O=C([C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)NCCc1ccc(cc1)O)NCc1ccccc1
InChI InChI=1S/C28H29N3O5/c32-22-13-11-19(12-14-22)15-16-29-27(34)24-25(36-24)28(35)31-23(17-20-7-3-1-4-8-20)26(33)30-18-21-9-5-2-6-10-21/h1-14,23-25,32H,15-18H2,(H,29,34)(H,30,33)(H,31,35)/t23-,24-,25-/m0/s1
InChI Key ZMZQYVMNDRBKLO-SDHOMARFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S,3S)-2-N-[(1S)-1-(benzylcarbamoyl)-2-phenylethyl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide
Database Links
GtoPdb PubChem SID 178103146
PubChem CID 50909779
Search Google for chemical match using the InChIKey ZMZQYVMNDRBKLO-SDHOMARFSA-N
Search Google for chemicals with the same backbone ZMZQYVMNDRBKLO
Search UniChem for chemical match using the InChIKey ZMZQYVMNDRBKLO-SDHOMARFSA-N
Search UniChem for chemicals with the same backbone ZMZQYVMNDRBKLO