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Chemical structure of Ac-Thr-Ile-Nle-psi(CH₂NH)Nle-Gln-Arg-NH₂

GA20657

Ac-Thr-Ile-Nle-psi(CH₂NH)Nle-Gln-Arg-NH₂

Also known as (2S)-2-[[(2S)-2-[2-[[(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]hexylamino]hexanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

The sequence of the HIV-1 protease inhibitor Ac-Thr-IIe-Nle-psi[CH2-NH]Nle-Gln-Arg-amide is derived from a known cleavage site of the viral gag-pol poly-protein· Electron density studies showed that this inhibitor binds to the active site of the HIV-1 protease

ChemicalCAS128657-47-6MW769.99FormulaC35H67N11O8
CAS number
128657-47-6
Molecular weight
769.99
Formula
C35H67N11O8
Solubility
Soluble in DMSO
InChIKey
MQPXOVRKKPPKFZ-MKNRQRPKSA-N
Catalogue number
GA20657
Brand
GLPBIO
Computed properties PubChem CID 131846525 · XLogP -0.9 · TPSA 328 Ų · H-bond donors 11
XLogP
-0.9
TPSA
328 Ų
H-bond donors
11
H-bond acceptors
10
Rotatable bonds
29
Heavy atoms
54

SMILES CCCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NCC(CCCC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C

Computed descriptors from PubChem (CID 131846525), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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