7O7
Summary
| Name: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
| Formula: | C33 H42 N4 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 670.839 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(nc1ccc(cc1s2)S(N(CC(C)C)CC(C(Cc3ccccc3)NC(=O)OC5C6COC4C6CC5CO4)O)(=O)=O)NC7CC7 |
| InChI | InChI | 1.03 | InChI=1S/C33H42N4O7S2/c1-19(2)15-37(46(40,41)23-10-11-26-29(14-23)45-32(35-26)34-22-8-9-22)16-28(38)27(12-20-6-4-3-5-7-20)36-33(39)44-30-21-13-24-25(30)18-43-31(24)42-17-21/h3-7,10-11,14,19,21-22,24-25,27-28,30-31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,25-,27+,28-,30+,31+/m1/s1 |
| InChIKey | InChI | 1.03 | VXTSDGOABSRKIR-BLFKHSGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5 |
| SMILES | CACTVS | 3.385 | CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7 |
