Basic information
- CAS
553645-10-6- Standard SMILES
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(C#N)cc1- InChIKey
SFTORFQFXRUELF-UIPNDDLNSA-N- Molecular formula
- C28H35N3O7S
- Average molar mass
- 557.7 g/mol
- Monoisotopic mass
- 557.21957164
Names & identifiers
- Preferred name
- Carbamic acid, [(1S,2R)-3-[[(4-cyanophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester
- IUPAC
- [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyanophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Names & synonyms
Carbamic acid, [(1S,2R)-3-[[(4-cyanophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl esterCHEMBL366830DTXSID601099670553645-10-6[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-benzyl-3-[(4-cyanophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate
Database identifiers
- CAS
553645-10-6- PubChem CID
- 6320439
- DTXSID
DTXSID601099670- ChEMBL
CHEMBL366830
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 948
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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