(2R,5R)-2,5-Dibenzyl-N1-((S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl)-N6-((4S,7S,10aS)-5-oxo-7-(trifluoromethyl)octahydro-2H-pyrido[2,1-b][1,3]thiazepin-4-yl)hexanediamide
Basic information
- Standard SMILES
COc1ccccc1N1CCCC[C@H](NC(=O)[C@H](CC[C@H](Cc2ccccc2)C(=O)N[C@H]2CCS[C@H]3CCC[C@@H](C(F)(F)F)N3C2=O)Cc2ccccc2)C1=O- InChIKey
VNZXICBEBMEKCW-WFIGABAQSA-N- Molecular formula
- C43H51F3N4O5S
- Average molar mass
- 792.9 g/mol
- Monoisotopic mass
- 792.3532264
Names & identifiers
- Preferred name
- (2R,5R)-2,5-Dibenzyl-N1-((S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl)-N6-((4S,7S,10aS)-5-oxo-7-(trifluoromethyl)octahydro-2H-pyrido[2,1-b][1,3]thiazepin-4-yl)hexanediamide
- IUPAC
- (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]hexanediamide
Names & synonyms
(2R,5R)-2,5-Dibenzyl-N1-((S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl)-N6-((4S,7S,10aS)-5-oxo-7-(trifluoromethyl)octahydro-2H-pyrido[2,1-b][1,3]thiazepin-4-yl)hexanediamideSCHEMBL17771379
Database identifiers
- PubChem CID
- 86706255
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,310
Related reactions
1 records
Compound notes
Loading…