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Chemical structure of Nemifitide diTFA

GC39277

Nemifitide diTFA

Also known as (2S,4R)-1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

Nemifitide diTFA (INN 00835 diTFA) is a synthetic pentapeptide antidepressant with a potential for rapid onset of action

ChemicalCAS204992-09-6MW922.8FormulaC37H45F7N10O10
CAS number
204992-09-6
Molecular weight
922.8
Formula
C37H45F7N10O10
Solubility
Water： 250 mg/mL (270·91 mM)
InChIKey
QXCFOJXOLMOPRK-QOXNQHIRSA-N
Catalogue number
GC39277
Brand
GLPBIO
Computed properties PubChem CID 6918347 · TPSA 352 Ų · H-bond donors 11 · H-bond acceptors 19
TPSA
352 Ų
H-bond donors
11
H-bond acceptors
19
Rotatable bonds
16
Heavy atoms
64

SMILES C1[C@H](CN([C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)C(=O)[C@H](CC4=CC=C(C=C4)F)N)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 6918347), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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