FQ4
Summary
| Name: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate |
| Formula: | C29 H39 F N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 594.692 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | [(3~{a}~{S},4~{S},7~{a}~{R})-3,3~{a},4,5,6,7~{a}-hexahydro-2~{H}-furo[2,3-b]pyran-4-yl] ~{N}-[(2~{S},3~{R})-1-(4-fluorophenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(OC)ccc(cc1)S(=O)(N(CC(C)C)CC(C(Cc2ccc(cc2)F)NC(=O)OC3CCOC4C3CCO4)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H39FN2O8S/c1-19(2)17-32(41(35,36)23-10-8-22(37-3)9-11-23)18-26(33)25(16-20-4-6-21(30)7-5-20)31-29(34)40-27-13-15-39-28-24(27)12-14-38-28/h4-11,19,24-28,33H,12-18H2,1-3H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | NIQHANOAJHWKET-AJIIGFCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(F)cc2)NC(=O)O[C@H]3CCO[C@H]4OCC[C@@H]34 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccc(F)cc2)NC(=O)O[CH]3CCO[CH]4OCC[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CN(CC(C(Cc1ccc(cc1)F)NC(=O)OC2CCOC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC |
