A1EJ5
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-(2,7-diazaspiro[3.5]nonan-7-yl)propanamide |
| Formula: | C37 H43 N7 O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 777.909 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-(2,7-diazaspiro[3.5]nonan-7-yl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H43N7O8S2/c1-52-27-8-12-29(13-9-27)54(50,51)44(23-35(39)46)33-15-14-32(30-4-2-3-5-31(30)33)43(22-34(38)45)53(48,49)28-10-6-26(7-11-28)41-36(47)16-19-42-20-17-37(18-21-42)24-40-25-37/h2-15,40H,16-25H2,1H3,(H2,38,45)(H2,39,46)(H,41,47) |
| InChIKey | InChI | 1.06 | YIJCSWOUHVCNDE-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)CCN4CCC5(CC4)CNC5)cc3)c6ccccc26 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCC5(CC4)CNC5)cc3)c6ccccc26 |
| 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)CCN5CCC6(CC5)CNC6 |
| 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)CCN5CCC6(CC5)CNC6 |
