XVJ
Summary
| Name: | diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate |
| Formula: | C34 H48 N3 O11 P S2 |
| Formal charge: | 0 |
| Formula weight: | 769.862 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[1,3-benzothiazol-6-ylsulfonyl-[(2~{S})-2-methylbutyl]amino]-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-oxidanyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Cc1ccc(OCP(OCC)(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C(CN(CC(C)CC)S(c4cc5c(cc4)ncs5)(=O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C34H48N3O11PS2/c1-5-23(4)18-37(51(41,42)26-12-13-28-32(17-26)50-21-35-28)19-30(38)29(36-34(39)48-31-20-44-33-27(31)14-15-43-33)16-24-8-10-25(11-9-24)45-22-49(40,46-6-2)47-7-3/h8-13,17,21,23,27,29-31,33,38H,5-7,14-16,18-20,22H2,1-4H3,(H,36,39)/t23-,27-,29-,30+,31-,33+/m0/s1 |
| InChIKey | InChI | 1.03 | PKQJSHMJDBCIKD-GJOHHWMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)CC)[S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC |
| SMILES | CACTVS | 3.385 | CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](C)CC)[S](=O)(=O)c4ccc5ncsc5c4)cc1)OCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)CN(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5 |
