GCI
Summary
| Name: | N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide |
| Formula: | C34 H38 N6 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 738.83 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C34H38N6O9S2/c1-48-25-8-12-27(13-9-25)51(46,47)40(23-33(36)42)31-15-14-30(28-4-2-3-5-29(28)31)39(22-32(35)41)50(44,45)26-10-6-24(7-11-26)37-34(43)16-17-38-18-20-49-21-19-38/h2-15H,16-23H2,1H3,(H2,35,41)(H2,36,42)(H,37,43) |
| InChIKey | InChI | 1.03 | LPZLKTRPPNJXSS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCOCC4)cc3)c5ccccc25 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCOCC4)cc3)c5ccccc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCOCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCOCC5 |
