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Basic information
- Standard SMILES
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1- InChIKey
TVKHNQMSFIBLNS-STZBQRKKSA-N- Molecular formula
- C43H48ClN7O6S2
- Average molar mass
- 858.5 g/mol
- Monoisotopic mass
- 857.2796023
Names & identifiers
- Preferred name
- 2-{4-(2-({(2-(4-Chlorophenyl)-1,3-thiazol-4-yl)methyl}sulfanyl)-3,5-dicyano-6-(pyrrolidin-1-yl)pyridin-4-yl)phenoxy}ethyl N-(tert-butoxycarbonyl)-L-isoleucyl-L-alaninate
- IUPAC
- 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
Names & synonyms
SCHEMBL3727864TVKHNQMSFIBLNS-STZBQRKKSA-N2-{4-(2-({(2-(4-Chlorophenyl)-1,3-thiazol-4-yl)methyl}sulfanyl)-3,5-dicyano-6-(pyrrolidin-1-yl)pyridin-4-yl)phenoxy}ethyl N-(tert-butoxycarbonyl)-L-isoleucyl-L-alaninate
Database identifiers
- PubChem CID
- 68763557
Properties
Computed structural propertiesFilling in
- XLogP
- 8.6
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 19
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,480
Related reactions
3 records
Compound notes
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