Obsolete: A1H7K
Summary
| Name: | 2-cyano-~{N}-[(2~{R})-1-[[(2~{S})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]pyridine-4-carboxamide |
| Formula: | C34 H38 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 622.717 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-cyano-~{N}-[(2~{R})-1-[[(2~{S})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H38N8O4/c1-3-4-8-29(42-32(44)23-12-15-38-26(17-23)20-35)34(46)40-25(18-24-21-39-28-9-6-5-7-27(24)28)19-31(43)41-30(33(45)36-2)16-22-10-13-37-14-11-22/h5-7,9-15,17,21,25,29-30,39H,3-4,8,16,18-19H2,1-2H3,(H,36,45)(H,40,46)(H,41,43)(H,42,44)/t25-,29+,30+/m0/s1 |
| InChIKey | InChI | 1.06 | YMPYNXUJQAKPAW-AWJLRTIGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@@H](NC(=O)c1ccnc(c1)C#N)C(=O)N[C@H](CC(=O)N[C@H](Cc2ccncc2)C(=O)NC)Cc3c[nH]c4ccccc34 |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH](CC(=O)N[CH](Cc2ccncc2)C(=O)NC)Cc3c[nH]c4ccccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@H](Cc3ccncc3)C(=O)NC)NC(=O)c4ccnc(c4)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)CC(=O)NC(Cc3ccncc3)C(=O)NC)NC(=O)c4ccnc(c4)C#N |
