0TQ
Summary
| Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| Formula: | C32 H42 N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 642.763 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| OpenEye OEToolkits | 1.7.6 | [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[1-(methylamino)ethylidene]-2-oxidanylidene-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2C(=C(\NC)C)/c1cc(ccc1N2)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C32H42N4O8S/c1-19(2)16-36(45(40,41)22-10-11-25-24(15-22)29(20(3)33-4)30(38)34-25)17-27(37)26(14-21-8-6-5-7-9-21)35-32(39)44-28-18-43-31-23(28)12-13-42-31/h5-11,15,19,23,26-28,31,33,37H,12-14,16-18H2,1-4H3,(H,34,38)(H,35,39)/b29-20-/t23-,26-,27+,28-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | CJXWCYBPIXFWOP-PEXZKGFOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNC(\C)=C1/C(=O)Nc2ccc(cc12)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45 |
| SMILES | CACTVS | 3.370 | CNC(C)=C1C(=O)Nc2ccc(cc12)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)/C(=C(\C)/NC)/C(=O)N5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)C(=C(C)NC)C(=O)N5 |
