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EE 581

CAT: 0013-GTR19194590Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19194590Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
EE 581 is a small molecule research compound that acts as a somatostatin receptor ligand. It is utilized in both in vitro binding assays and in vivo studies to investigate receptor function and signaling pathways in neuroendocrine and oncology research.
CAS Number
141949-00-0
Smiles
CC (O) C (CO) NC (=O) C1CSSCC (NC (=O) C (N) Cc2ccc (cc2) N=[N+]=[N-]) C (=O) NC (Cc2ccc (O) cc2) C (=O) NC (Cc2c[nH]c3ccccc23) C (=O) NC (CCCCN) C (=O) NC (C (C) O) C (=O) N1
Molecular Formula
C49H65N13O11S2
Molecular Weight
1076.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

EE 581

photosensitive azido derivative of tyrosine(3)-octreotide used to label the somatostatin receptor; amino acid sequence given in first source

CAS Number141949-00-0
PubChem CID3036100
IUPAC Name(2S)-2-[[(2R)-3-[(1aR)-1a,2-dihydrothiireno[2,3-b]indol-6b-yl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-azidophenyl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S,3R)-1-[[(2R)-2-(1,3-dihydroxybutan-2-ylamino)-3-sulfanylpropanoyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-iminohexanamide
Molecular FormulaC49H65N13O11S2
Molecular Weight1076.3
XLogP1.3
Topological Polar Surface Area387
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count19
Rotatable Bond Count29
Heavy Atom Count75
Formal Charge0
Complexity2030
SMILES
C[C@H]([C@@H](C(=O)NC(=O)[C@H](CS)NC(CO)C(C)O)NC(=O)[C@H](CCCC=N)NC(=O)[C@@H](CC12[C@@H](S1)NC3=CC=CC=C23)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC5=CC=C(C=C5)N=[N+]=[N-])N)O
InChI
InChI=1S/C49H65N13O11S2/c1-25(53-42(68)33(51)20-28-11-15-30(16-12-28)61-62-52)41(67)56-36(21-29-13-17-31(66)18-14-29)44(70)57-37(22-49-32-8-4-5-9-34(32)58-48(49)75-49)45(71)55-35(10-6-7-19-50)43(69)59-40(27(3)65)47(73)60-46(72)39(24-74)54-38(23-63)26(2)64/h4-5,8-9,11-19,25-27,33,35-40,48,50,54,58,63-66,74H,6-7,10,20-24,51H2,1-3H3,(H,53,68)(H,55,71)(H,56,67)(H,57,70)(H,59,69)(H,60,72,73)/t25-,26?,27+,33+,35-,36-,37+,38?,39-,40-,48+,49?/m0/s1
InChIKey
UMMVUDFAAZGEKC-LOWOIFONSA-N
Chemical Structure
2D Structure
2D structure of EE 581
CAS: 141949-00-0
CID: 3036100
Formula: C49H65N13O11S2
MW: 1076.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1076.3
XLogP31.3
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count19
Rotatable Bond Count29
Exact Mass1075.43679229
Monoisotopic Mass1075.43679229
Topological Polar Surface Area387 Ų
Heavy Atom Count75
Formal Charge0
Complexity2030
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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