tert-butyl (S)-1-((2S,4R)-4-(allylthio)-4-(biphenyl-4-yl)-2-((1R,2R)-2-(difluoromethyl)-1-(1-(hept-6-enyl)cyclopropylsulfonylcarbamoyl)cyclopropylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylcarbamate
Basic information
- Standard SMILES
C=CCCCCCC1(S(=O)(=O)NC(=O)[C@@]2(NC(=O)[C@@H]3C[C@@](SCC=C)(c4ccc(-c5ccccc5)cc4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@H]2C(F)F)CC1- InChIKey
ATYJLRPVBFPNGQ-GBFWCLNKSA-N- Molecular formula
- C46H62F2N4O7S2
- Average molar mass
- 885.1 g/mol
Names & identifiers
- Preferred name
- tert-butyl (S)-1-((2S,4R)-4-(allylthio)-4-(biphenyl-4-yl)-2-((1R,2R)-2-(difluoromethyl)-1-(1-(hept-6-enyl)cyclopropylsulfonylcarbamoyl)cyclopropylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylcarbamate
- IUPAC
- tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-hept-6-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Names & synonyms
tert-butyl (S)-1-((2S,4R)-4-(allylthio)-4-(biphenyl-4-yl)-2-((1R,2R)-2-(difluoromethyl)-1-(1-(hept-6-enyl)cyclopropylsulfonylcarbamoyl)cyclopropylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-ylcarbamateSCHEMBL7828723
Database identifiers
- PubChem CID
- 59366238
Properties
Computed structural properties
- XLogP
- 9.3
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 22
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,710
Related reactions
1 records
Compound notes
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