0AX
Summary
| Name: | N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide |
| Formula: | C34 H42 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 602.72 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H42N4O6/c39-30(34(43)36-21-23-12-5-2-6-13-23)26(19-25-15-9-17-35-31(25)40)37-32(41)27(18-22-10-3-1-4-11-22)38-33(42)29-20-24-14-7-8-16-28(24)44-29/h2,5-8,12-14,16,20,22,25-27,30,39H,1,3-4,9-11,15,17-19,21H2,(H,35,40)(H,36,43)(H,37,41)(H,38,42)/t25-,26-,27-,30+/m0/s1 |
| InChIKey | InChI | 1.06 | QBWBVQMSMXVSSF-NJBJSMFESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5 |
| SMILES | CACTVS | 3.385 | O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)[C@@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](CC3CCCCC3)NC(=O)c4cc5ccccc5o4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)C(C(CC2CCCNC2=O)NC(=O)C(CC3CCCCC3)NC(=O)c4cc5ccccc5o4)O |
