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Chemical structure of WIN 66,306

GC48371

WIN 66,306

Also known as (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[[(2S)-1-[[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,3-dihydropyrrole-2-carboxamide

A peptide antagonist of NK1 and NK2 receptors

ChemicalCAS151928-32-4MW800.9FormulaC41H52N8O9
CAS number
151928-32-4
Molecular weight
800.9
Formula
C41H52N8O9
InChIKey
MZGWPVIVGCXMPX-QFXPHGGCSA-N
Catalogue number
GC48371
Brand
GLPBIO
Computed properties PubChem CID 192562 · XLogP 1.5 · TPSA 265 Ų · H-bond donors 9
XLogP
1.5
TPSA
265 Ų
H-bond donors
9
H-bond acceptors
10
Rotatable bonds
19
Heavy atoms
58

SMILES CC(C)[C@@H](C(=O)NCC(=O)N[C@H](C=O)[C@@H](C1=CC(=C(C=C1)O)CC=C(C)C)O)NC(=O)CNC(=O)[C@@H]2CC=CN2C(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CN

Computed descriptors from PubChem (CID 192562), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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