Basic information
- Standard SMILES
CC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2- InChIKey
YVMJWARJQIXCTK-KTJDEMTHSA-N- Molecular formula
- C31H39N3O9S
- Average molar mass
- 629.7 g/mol
- Monoisotopic mass
- 629.240701
Names & identifiers
- Preferred name
- [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-3-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethyl-butyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate
- IUPAC
- [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Names & synonyms
SCHEMBL1600920YVMJWARJQIXCTK-KTJDEMTHSA-N[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-3-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethyl-butyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate{(1S,2R)-3-[(Benzo[1,3]dioxole-5-sulfonyl)-(4-cyano-2,2-dimethyl-butyl)-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R, 3aS, 6aR)hexahydro-furo[2,3-b]furan-3-yl ester{(1S,2R)-3-[(Benzo[1,3]dioxole-5-sulfonyl)-(4-cyano-2,2-dimethyl-butyl)-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R, 3aS, 6aR)hexahydrofuro[2,3-b]furan-3-yl ester{(1S,2R)-3-[(Benzo[1,3]dioxole-5-sulfonyl)-(4-cyano-2,2-dimethyl-butyl)-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)hexahydro-furo[2,3-b]furan-3-yl ester{(1S,2R)-3-[(Benzo[1,3]dioxole-5-sulfonyl)-(4-cyano-2,2-dimethyl-butyl)-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)hexahydrofuro[2,3-b]furan-3-yl ester{(1S,2R)-3-[(Benzo[1,3]dioxole-5-sulfonyl)-(4-cyano-2,2-dimethyl0butyl)-amino]-1-benzyl-2-hydroxy- propyl}-carbamic acid (3R,3aS,6aR)-hexahydro-furo[2,3-b]furan-3-yl ester
Database identifiers
- PubChem CID
- 480324
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 14
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,120
Related reactions
4 records
Compound notes
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