Basic information
- CAS
133790-13-3- Standard SMILES
NCCc1c[nH]c2ccc(OCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(N)=O)cc12- InChIKey
PBRWGFLPYQYNGI-FQEVSTJZSA-N- Molecular formula
- C23H27N5O5
- Average molar mass
- 453.5 g/mol
- Monoisotopic mass
- 453.20121898
Overview
C23-H27-N5-O5; RN & structure in first source
Names & identifiers
- Preferred name
- 2-(3-(2-Aminoethyl)-1H-indol-5-yloxy)acetyl-L-tyrosyl-glycinamide
- IUPAC
- (2S)-2-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]-N-(2-amino-2-oxoethyl)-3-(4-hydroxyphenyl)propanamide
- English name
- IS 159
- Molecular formula
- C23H27N5O5
- Molecular weight
- 453.49
Names & synonyms
133790-13-32-(3-(2-aminoethyl)-1h-indol-5-yloxy)acetyl-l-tyrosyl-glycinamideIS-159IS1597N2D7W2TCJ2-[3-(2-aminoethyl)-1h-indol-5-yloxy]acetyl-l-tyrosyl-glycinamideRefChem:84197IS 159(2S)-2-[[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]amino]-N-(2-amino-2-oxoethyl)-3-(4-hydroxyphenyl)propanamideUNII-7N2D7W2TCJSCHEMBL6905927DTXSID80928273
Show more names
2-(3-(2-Aminoethyl)-1h-Indol-5-Yloxy)Acetyl-L- Tyrosyl-GlycinamideGlycinamide, N-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]-L-tyrosyl-
AKOS030608101CS-00249181.2-(3-(2-AMINOETHYL)-1H-INDOL-5-YLOXY)ACETYL-L-TYROSYL-GLYCINAMIDEGLYCINAMIDE, N-(((3-(2-AMINOETHYL)-1H-INDOL-5-YL)OXY)ACETYL)-L-TYROSYL-N-(2-((3-(2-AMINOETHYL)-1H-INDOL-5-YL)OXY)ACETYL)-L-TYROSYLGLYCINAMIDE(2S)-2-[(2-{[3-(2-Aminoethyl)-1H-indol-5-yl]oxy}-1-hydroxyethylidene)amino]-N-(2-hydroxy-2-iminoethyl)-3-(4-hydroxyphenyl)propanimidic acid(S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(2-((3-(2-aminoethyl)-1H-indol-5-yl)oxy)-4-hydroxyphenyl)propanamide2-[(2-{[3-(2-Aminoethyl)-1H-indol-5-yl]oxy}-1-hydroxyethylidene)amino]-N-(2-hydroxy-2-iminoethyl)-3-(4-hydroxyphenyl)propanimidic acid
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 173 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 670
Physicochemical properties
- Boiling point
- 941.533 · 941.533±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.359 · 1.359±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.822 · 9.822±0.15(predicted)
- FDA UNII
- 7 N2D7W2TCJ · 7N2D7W2TCJ
Chemistry & industry
Applications
UsesIS-159 is a potent serotonin 5-HT1 agonist. IS-159 has the potential for the research of migraine[1].
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
江苏洪珉药业有限公司18221292452 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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