A1I6K
Summary
| Name: | ~{N}-[(1~{R},2~{R})-2-[[(1~{S})-1-(2-methoxyphenyl)-3-(methylamino)-3-oxidanylidene-propyl]carbamoyl]cyclopentyl]-4,5,6,7-tetrahydro-1~{H}-indazole-3-carboxamide |
| Formula: | C25 H33 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 467.561 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},2~{R})-2-[[(1~{S})-1-(2-methoxyphenyl)-3-(methylamino)-3-oxidanylidene-propyl]carbamoyl]cyclopentyl]-4,5,6,7-tetrahydro-1~{H}-indazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H33N5O4/c1-26-22(31)14-20(15-8-4-6-13-21(15)34-2)28-24(32)17-10-7-12-18(17)27-25(33)23-16-9-3-5-11-19(16)29-30-23/h4,6,8,13,17-18,20H,3,5,7,9-12,14H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)(H,29,30)/t17-,18-,20+/m1/s1 |
| InChIKey | InChI | 1.06 | XBWJODVYRWUNDQ-GGPKGHCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)C[C@H](NC(=O)[C@@H]1CCC[C@H]1NC(=O)c2n[nH]c3CCCCc23)c4ccccc4OC |
| SMILES | CACTVS | 3.385 | CNC(=O)C[CH](NC(=O)[CH]1CCC[CH]1NC(=O)c2n[nH]c3CCCCc23)c4ccccc4OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)C[C@@H](c1ccccc1OC)NC(=O)[C@@H]2CCC[C@H]2NC(=O)c3c4c([nH]n3)CCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)CC(c1ccccc1OC)NC(=O)C2CCCC2NC(=O)c3c4c([nH]n3)CCCC4 |
