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Spinorphin TFA

CAT: 0931-T78002-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T78002-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2828433-21-0
Target
RAAS
Related Pathways
Endocrinology/Hormones
Bioactivity
Spinorphin TFA acts as an inhibitor for multiple enkephalin-degrading enzymes, including aminopeptidase (aminopeptidase), dipeptidyl aminopeptidase III (dipeptidyl aminopeptidase III), angiotensin-converting enzyme (angiotensin-converting enzyme), and enkephalinase (enkephalinase) . It exhibits an antinociceptive effect [1].
Smiles
C(C(O)=O)(F)(F)F.C([C@H](NC(=O)[C@H]1N(C([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@@H](NC([C@H](CC(C)C)N)=O)[C@@H](C)C)=O)C(C)C)=O)=O)CCC1)C(N[C@@H]([C@@H](C)O)C(O)=O)=O)C=3C=4C(NC3)=CC=CC4
Molecular Formula
C47H65F3N8O12
Molecular Weight
991.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Spinorphin (TFA)
CAS Number2828433-21-0
PubChem CID146681232
IUPAC Name(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC47H65F3N8O12
Molecular Weight991.1
Topological Polar Surface Area323
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count21
Heavy Atom Count70
Formal Charge0
Complexity1670
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C45H64N8O10.C2HF3O2/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32;3-2(4,5)1(6)7/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63);(H,6,7)/t26-,31+,33+,34+,35+,36+,37+,38+;/m1./s1
InChIKey
HGVNOCZYJWQUER-ZWRVRYFZSA-N
Chemical Structure
2D Structure
2D structure of Spinorphin (TFA)
CAS: 2828433-21-0
CID: 146681232
Formula: C47H65F3N8O12
MW: 991.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight991.1
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count21
Exact Mass990.46740402
Monoisotopic Mass990.46740402
Topological Polar Surface Area323 Ų
Heavy Atom Count70
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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