A1EHH
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-oxa-8-azaspiro[4.5]decan-8-yl)propanamide |
| Formula: | C38 H44 N6 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 792.921 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-oxa-8-azaspiro[4.5]decan-8-yl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C38H44N6O9S2/c1-52-28-8-12-30(13-9-28)55(50,51)44(25-36(40)46)34-15-14-33(31-4-2-3-5-32(31)34)43(24-35(39)45)54(48,49)29-10-6-27(7-11-29)41-37(47)16-20-42-21-17-38(18-22-42)19-23-53-26-38/h2-15H,16-26H2,1H3,(H2,39,45)(H2,40,46)(H,41,47) |
| InChIKey | InChI | 1.06 | ODOXLPYUODJKBR-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(CCOC5)CC4)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(CCOC5)CC4)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)CCOC6 |
| 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)CCOC6 |
