NMB
Summary
| Name: | 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL |
| Formula: | C32 H34 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 574.687 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4S,5S,6R)-2,7-dibenzyl-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4S,5S,6R,7R)-1,1-dioxo-3,6-bis(phenoxymethyl)-2,7-bis(phenylmethyl)-1,2,7-thiadiazepane-4,5-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S2(=O)N(C(C(O)C(O)C(N2Cc1ccccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[C@@H]1COc5ccccc5 |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](COc2ccccc2)N(Cc3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[CH]1COc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[N@@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C32H34N2O6S/c35-31-29(23-39-27-17-9-3-10-18-27)33(21-25-13-5-1-6-14-25)41(37,38)34(22-26-15-7-2-8-16-26)30(32(31)36)24-40-28-19-11-4-12-20-28/h1-20,29-32,35-36H,21-24H2/t29-,30-,31+,32+/m1/s1 |
| InChIKey | InChI | 1.03 | CAGHBXQSDLNCES-ZRTHHSRSSA-N |
