Ac-DEVD-CHO   Click here for help

GtoPdb Ligand ID: 6527

Compound class: Synthetic organic
Comment: Caspase-3 inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 7
Rotatable bonds 20
Topological polar surface area 245.37
Molecular weight 502.19
XLogP -2.51
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES O=CC(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCC(=O)O)CC(=O)O
Isomeric SMILES O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CCC(=O)O)CC(=O)O
InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
InChI Key UMBVAPCONCILTL-MRHIQRDNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S)-4-[[(2S)-2-acetamido-4-hydroxy-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2S)-4-hydroxy-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Database Links Click here for help
CAS Registry No. 169332-60-9 (source: PubChem)
ChEBI CHEBI:59385
ChEMBL Ligand CHEMBL417149
GtoPdb PubChem SID 178103141
PubChem CID 644345
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