A1IHB
Summary
| Name: | 2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide |
| Formula: | C42 H54 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 694.968 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C42H54N4O3S/c1-29-18-30(2)41(31(3)19-29)50(48,49)45-36-15-16-38-37(23-36)44-39(46(38)28-32-12-8-7-9-13-32)14-10-5-4-6-11-17-43-40(47)27-42-24-33-20-34(25-42)22-35(21-33)26-42/h7-9,12-13,15-16,18-19,23,33-35,45H,4-6,10-11,14,17,20-22,24-28H2,1-3H3,(H,43,47)/t33?,34?,35?,42- |
| InChIKey | InChI | 1.06 | ICJUXBWVXRFIBW-UGDOBHGRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2 |
| SMILES | CACTVS | 3.385 | Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C |
