compound 2 [PMID: 8410973]   Click here for help

GtoPdb Ligand ID: 6566

Compound class: Synthetic organic
Comment: Cathepsin E inhbitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 22
Topological polar surface area 174.55
Molecular weight 713.36
XLogP 3.88
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCC(CNC(=O)C(C(C(NC(=O)C(NC(=O)C(NS(=O)(=O)N1CCOCC1)Cc1ccccc1)CC=C)CC1CCCCC1)O)(F)F)C
Isomeric SMILES CC[C@@H](CNC(=O)C([C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1)CC=C)CC1CCCCC1)O)(F)F)C
InChI InChI=1S/C34H53F2N5O7S/c1-4-12-27(38-32(44)29(22-26-15-10-7-11-16-26)40-49(46,47)41-17-19-48-20-18-41)31(43)39-28(21-25-13-8-6-9-14-25)30(42)34(35,36)33(45)37-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-30,40,42H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,37,45)(H,38,44)(H,39,43)/t24-,27-,28-,29-,30+/m0/s1
InChI Key SXQPECMJHHMDFO-DUGYJJFCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-N-[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-4-{[(2S)-2-methylbutyl]carbamoyl}butan-2-yl]-2-[(2S)-2-[(morpholine-4-sulfonyl)amino]-3-phenylpropanamido]pent-4-enamide
Database Links Click here for help
ChEMBL Ligand CHEMBL313773
GtoPdb PubChem SID 178103180
PubChem CID 15126552
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