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Chemical structure of Neurokinin A TFA

GC61486

Neurokinin A TFA

Also known as (3S)-3-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

Neurokinin A TFA (Substance K TFA), a peptide neurotransmitter of the tachykinin family, acts via the NK-2 receptor

ChemicalCAS2828433-19-6MW1247.34FormulaC52H81N14F3O16S
CAS number
2828433-19-6
Molecular weight
1247.34
Formula
C52H81N14F3O16S
Solubility
DMSO： 100 mg/mL (80·17 mM)
InChIKey
CPQMHLIZWAQHOV-LEUAYMAXSA-N
Catalogue number
GC61486
Brand
GLPBIO
Computed properties PubChem CID 137700150 · TPSA 526 Ų · H-bond donors 17 · H-bond acceptors 23
TPSA
526 Ų
H-bond donors
17
H-bond acceptors
23
Rotatable bonds
37
Heavy atoms
86

SMILES C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CN=CN2)N)O.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 137700150), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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