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Chemical structure of Elastatinal

GC18191

Elastatinal

Also known as (2S)-2-[[(1S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(2S)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-4-methylpentanoic acid

Elastatinal is a potent inhibitor of pancreatic elastase (Ki = 240 nM) that is produced by various species of Actinomycetes

ChemicalCAS51798-45-9MW512.6FormulaC21H36N8O7
CAS number
51798-45-9
Molecular weight
512.6
Formula
C21H36N8O7
Solubility
20mg/mL in DMSO, 33mg/mL in DMF
InChIKey
IJWCGVPEDDQUDE-YGJAXBLXSA-N
Catalogue number
GC18191
Brand
GLPBIO
Computed properties PubChem CID 91645 · XLogP -2.6 · TPSA 247 Ų · H-bond donors 8
XLogP
-2.6
TPSA
247 Ų
H-bond donors
8
H-bond acceptors
8
Rotatable bonds
14
Heavy atoms
36

SMILES C[C@@H](C=O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H]1CCN=C(N1)N)NC(=O)N[C@@H](CC(C)C)C(=O)O

Computed descriptors from PubChem (CID 91645), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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