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Endomorphin 2

CAT: 0127-BUP01971-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01971-05Size:50 mg
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CAS Number
141801-26-5
Purity
=95%
Smiles
C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC2=CC=CC=C2)C(N)=O)=O)(=O)[C@H]3N(C([C@H](CC4=CC=C(O)C=C4)N)=O)CCC3

Chemical Information

Endomorphin 2

isolated from bovine brain

CAS Number141801-26-5
PubChem CID5311081
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
Molecular FormulaC32H37N5O5
Molecular Weight571.7
XLogP2.3
Topological Polar Surface Area168
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity911
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
InChI
InChI=1S/C32H37N5O5/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/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1
InChIKey
XIJHWXXXIMEHKW-LJWNLINESA-N
Chemical Structure
2D Structure
2D structure of Endomorphin 2
CAS: 141801-26-5
CID: 5311081
Formula: C32H37N5O5
MW: 571.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.7
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass571.27946930
Monoisotopic Mass571.27946930
Topological Polar Surface Area168 Ų
Heavy Atom Count42
Formal Charge0
Complexity911
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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