OW5
Summary
| Name: | [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate |
| Formula: | C28 H45 N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 595.751 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H45N5O7S/c1-4-5-6-8-20-10-12-21(13-11-20)24-16-33(32-30-24)14-7-9-22-17-39-25(27(35)26(22)34)18-40-41(37,38)31-28(36)23(29)15-19(2)3/h10-13,16,19,22-23,25-27,34-35H,4-9,14-15,17-18,29H2,1-3H3,(H,31,36)/t22-,23+,25-,26+,27-/m1/s1 |
| InChIKey | InChI | 1.03 | APPGUXVTRIHQDP-GVPWJHIJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCc1ccc(cc1)c2cn(CCC[C@@H]3CO[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2 |
| SMILES | CACTVS | 3.385 | CCCCCc1ccc(cc1)c2cn(CCC[CH]3CO[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC(C)C)[CH](O)[CH]3O)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCc1ccc(cc1)c2cn(nn2)CCC[C@@H]3CO[C@@H]([C@H]([C@H]3O)O)COS(=O)(=O)NC(=O)[C@H](CC(C)C)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCc1ccc(cc1)c2cn(nn2)CCCC3COC(C(C3O)O)COS(=O)(=O)NC(=O)C(CC(C)C)N |
