Basic information
- CAS
333798-27-9- 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)c1ccc2c(c1)OCO2- InChIKey
HNEIRZJZTYYDES-VPZBFSRCSA-N- Molecular formula
- C28H36N2O9S
- Average molar mass
- 576.7 g/mol
- Monoisotopic mass
- 576.2141519
Names & identifiers
- Preferred name
- Grl-98065
- 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(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Names & synonyms
GRL-98065333798-27-9GRL9806556KM3SKC8GRefChem:196417GRL 98065CHEMBL178593(3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Yl(2s,3r)-3-Hydroxy-4-(N-Isobutylbenzo[d][1,3]dioxole-5-Sulfonamido)-1-Phenylbutan-2-Ylcarbamate2qciCARBAMIC ACID, ((1S,2R)-3-((1,3-BENZODIOXOL-5-YLSULFONYL)(2-METHYLPROPYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-, (3R,3AS,6AR)-HEXAHYDROFURO(2,3-B)FURAN-3-YL ESTERCarbamic acid, [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester2qd6
Show more names
2qd72qd82z4oorb1740057SCHEMBL1094640BDBM50476647[(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(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamateT69423
Database identifiers
- CAS
333798-27-9- PubChem CID
- 457409
- ChEMBL
CHEMBL178593- UNII
- 56KM3SKC8G
- Nikkaji
- J2.517.781I
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 939
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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