A9C
Summary
| Name: | N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
| Formula: | C34 H45 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 571.753 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[[3-[[(1~{S},2~{R})-2-[[(~{E})-2-cyano-4,4-dimethyl-pent-2-enoyl]amino]cyclopentyl]oxymethyl]phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4CCCC4NC(=O)\C(=C\C(C)(C)C)C#N |
| InChI | InChI | 1.03 | InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m1/s1 |
| InChIKey | InChI | 1.03 | BUZJOXNDWIIWSG-JSOSNVBQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[C@H]4CCC[C@H]4NC(=O)\C(=C\C(C)(C)C)C#N)c3 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CCC[CH]4NC(=O)C(=CC(C)(C)C)C#N)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)/C=C(\C#N)/C(=O)N[C@@H]1CCC[C@@H]1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C |
