Basic information
- CAS
147384-69-8- Standard SMILES
CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C- InChIKey
AHWCYDXQIXZVRK-RPQLRNILSA-N- Molecular formula
- C35H45N5O6S2
- Average molar mass
- 695.9 g/mol
- Monoisotopic mass
- 695.28112652
Overview
structure given in first source; contains allophenylnorstatine as a transition-state mimic
Names & identifiers
- Preferred name
- Kynostatin 227
- IUPAC
- (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
- English name
- kynostatin
- Molecular formula
- C35H45N5O6S2
- Molecular weight
- 695.89
Names & synonyms
Kynostatin 227Kni-227Kynostatin-227147384-69-8DTXSID30163692RefChem:924306DTXCID0086183CHEMBL231622Qoa-Mta-Apns-Thz-NH-tBuBDBM719(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamideSCHEMBL2772022
Show more names
kynostatin4-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[[2-(5-isoquinolinyloxy)acetyl]amino]-3-(methylthio)-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]-5,5-dimethyl-, (4R)-
SCHEMBL29636972(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[2-(isoquinolin-5-yloxy)acetamido]-3-(methylsulfanyl)propanamido]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methylsulfanyl-propanoyl]amino]-4-phenyl-butanoyl]-5,5-dimethyl-thiazolidine-4-carboxamide(4R)-N-tert-Butyl-3-{(2S,3S)-2-hydroxy-3-[(N-{[(isoquinolin-5-yl)oxy]acetyl}-S-methyl-L-cysteinyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide4-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3-((2S,3S)-2-hydroxy-3-(((2R)-2-(((5-isoquinolinyloxy)acetyl)amino)-3-(methylthio)-1-oxopropyl)amino)-1-oxo-4-phenylbutyl)-5,5-dimethyl-, (4R)-4-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3-(2-hydroxy-3-((2-(((5-isoquinolinyloxy)acetyl)amino)-3-(methylthio)-1-oxopropyl)amino)-1-oxo-4-phenylbutyl)-5,5-dimethyl-, (4R-(3(2s*,3S*(R*)),4R*))-N-(1,1-Dimethylethyl)-3-[2-hydroxy-3-[[2-[[(5-isoquinolinyloxy)acetyl]amino]-3-methylthio)-1-oxopropyl]amino]-1-oxo-4-phenylbutyl]-5,5-dimethyl]-4-thiazolidinecarboxamide,[4R-[3[2S*,3S*(R*)],4R*]]
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 201 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,110
Physicochemical properties
- Boiling point
- 1030.4 · 1030.4±65.0 °C(Predicted)
- Density
- 1.261 · 1.261±0.06 g/cm3(Predicted)
- pka
- 12.44 · 12.44±0.46(Predicted)
Chemistry & industry
Suppliers1 total
LGM Pharma1-(800)-881-8210 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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