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Chemical structure of [Sar9,Met(O2)11]-Substance P TFA

GC38013

[Sar9,Met(O2)11]-Substance P TFA

Also known as (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid

[Sar9,Met(O2)11]-Substance P TFA is a tachykinin NK1 receptor selective agonist

ChemicalCAS2828433-10-7MW1507.68FormulaC66H101N18F3O17S
CAS number
2828433-10-7
Molecular weight
1507.68
Formula
C66H101N18F3O17S
Solubility
Water： 100 mg/mL (66·33 mM)
InChIKey
VDZDOTCGVUBCPG-LYQMAKBCSA-N
Catalogue number
GC38013
Brand
GLPBIO
Computed properties PubChem CID 163335260 · TPSA 590 Ų · H-bond donors 15 · H-bond acceptors 23
TPSA
590 Ų
H-bond donors
15
H-bond acceptors
23
Rotatable bonds
42
Heavy atoms
105

SMILES CC(C)C[C@@H](C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)N)NC(=O)CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 163335260), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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