J5L
Summary
| Name: | (3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| Formula: | C32 H43 N5 O10 S |
| Formal charge: | 0 |
| Formula weight: | 689.776 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| OpenEye OEToolkits | 1.7.6 | [(3R,3aS,4R,6aR)-3-[2-(methylamino)-2-oxidanylidene-ethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(2Z)-2-methylimino-3H-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c2cc1O\C(=N/C)Nc1cc2)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OCC(=O)NC)COC4OC3)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C32H43N5O10S/c1-19(2)14-37(48(41,42)21-10-11-22-25(13-21)46-31(34-4)35-22)15-24(38)23(12-20-8-6-5-7-9-20)36-32(40)47-27-17-45-30-29(27)26(16-44-30)43-18-28(39)33-3/h5-11,13,19,23-24,26-27,29-30,38H,12,14-18H2,1-4H3,(H,33,39)(H,34,35)(H,36,40)/t23-,24+,26-,27-,29-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | QSRBYIILHLAKAT-VYOLJQCBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC(Oc5c4)=NC)[C@H]12 |
| SMILES | CACTVS | 3.385 | CNC(=O)CO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC(Oc5c4)=NC)[CH]12 |
| 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]2[C@H](CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc5c(c4)O/C(=N\C)/N5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc5c(c4)OC(=NC)N5 |
