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Endomorphin 2 TFA

CAT: 0931-T11198Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T11198Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1276124-00-5
Target
Opioid Receptor
Related Pathways
Endocrinology/Hormones, Neuroscience, GPCR/G Protein
Bioactivity
Endomorphin 2 TFA, displays reasonable affinities for kappa3 binding sites, with Ki value between 20 and 30 nM. a high affinity, highly selective agonist of the μ-opioid receptor
Smiles
OC(=O)C(F)(F)F.N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Molecular Formula
C34H38F3N5O7
Molecular Weight
685.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Endomorphin 2 TFA
CAS Number1276124-00-5
PubChem CID137700452
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
Molecular FormulaC34H38F3N5O7
Molecular Weight685.7
Topological Polar Surface Area205
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count49
Formal Charge0
Complexity994
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C32H37N5O5.C2HF3O2/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21;3-2(4,5)1(6)7/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41);(H,6,7)/t25-,26-,27-,28-;/m0./s1
InChIKey
ONJAQAAWBPIPNC-ZLYCMTQRSA-N
Chemical Structure
2D Structure
2D structure of Endomorphin 2 TFA
CAS: 1276124-00-5
CID: 137700452
Formula: C34H38F3N5O7
MW: 685.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight685.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass685.27233305
Monoisotopic Mass685.27233305
Topological Polar Surface Area205 Ų
Heavy Atom Count49
Formal Charge0
Complexity994
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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4027684.0025Endomorphin-1
H-4004.0005Endomorphin-2
448211-01Endomorphin 1
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