compound 1b [PMID: 16290936]   Click here for help

GtoPdb Ligand ID: 8613

Compound class: Synthetic organic
Comment: Compound 1b is reported primarily as an inhibitor of cathepsin K, but also substantially inhibits cathepsin H [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 55.4
Molecular weight 277.17
XLogP 4.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCC(NC(=O)OC(Cc1ccccc1)C)C=O
Isomeric SMILES CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C)C=O
InChI InChI=1S/C16H23NO3/c1-3-4-10-15(12-18)17-16(19)20-13(2)11-14-8-6-5-7-9-14/h5-9,12-13,15H,3-4,10-11H2,1-2H3,(H,17,19)/t13-,15-/m0/s1
InChI Key WNKGMQLRHKONID-ZFWWWQNUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2S)-1-phenylpropan-2-yl] N-[(2S)-1-oxohexan-2-yl]carbamate
Database Links Click here for help
CAS Registry No. 736144-17-5 (source: PubChem)
ChEMBL Ligand CHEMBL114161
GtoPdb PubChem SID 252166814
PubChem CID 44343301
Search Google for chemical match using the InChIKey WNKGMQLRHKONID-ZFWWWQNUSA-N
Search Google for chemicals with the same backbone WNKGMQLRHKONID
UniChem Compound Search for chemical match using the InChIKey WNKGMQLRHKONID-ZFWWWQNUSA-N
UniChem Connectivity Search for chemical match using the InChIKey WNKGMQLRHKONID-ZFWWWQNUSA-N