C7U
Summary
| Name: | (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| Formula: | C29 H37 Cl N4 O8 S |
| Formal charge: | 0 |
| Formula weight: | 637.144 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
| OpenEye OEToolkits | 1.7.6 | [(3R,3aS,4R,6aS)-4-chloranyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[[2-(methylamino)-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)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(Cl)COC4OC3)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C29H37ClN4O8S/c1-17(2)13-34(43(37,38)19-9-10-21-24(12-19)41-28(31-3)32-21)14-23(35)22(11-18-7-5-4-6-8-18)33-29(36)42-25-16-40-27-26(25)20(30)15-39-27/h4-10,12,17,20,22-23,25-27,35H,11,13-16H2,1-3H3,(H,31,32)(H,33,36)/t20-,22-,23+,25-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | NMOHOBUCXYUGEV-UUVBTYKWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](Cl)[C@@H]45 |
| SMILES | CACTVS | 3.385 | CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OC[CH](Cl)[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]2[C@H](CO3)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC |
