EEH
Summary
| Name: | N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide |
| Formula: | C33 H40 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 588.76 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H40N4O4S/c1-22-26-10-6-7-11-28(26)42-29(22)20-30(38)35-25-14-12-24(13-15-25)19-32(40)37-17-16-36(21-31(39)34-2)33(41)27(37)18-23-8-4-3-5-9-23/h3-11,24-25,27H,12-21H2,1-2H3,(H,34,39)(H,35,38)/t24-,25+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | OQRVFGJGKMZWJF-WEWMWRJBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O)C[C@@H]3CC[C@@H](CC3)NC(=O)Cc4sc5ccccc5c4C |
| SMILES | CACTVS | 3.385 | CNC(=O)CN1CCN([CH](Cc2ccccc2)C1=O)C(=O)C[CH]3CC[CH](CC3)NC(=O)Cc4sc5ccccc5c4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c2ccccc2sc1CC(=O)NC3CCC(CC3)CC(=O)N4CCN(C(=O)[C@@H]4Cc5ccccc5)CC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c2ccccc2sc1CC(=O)NC3CCC(CC3)CC(=O)N4CCN(C(=O)C4Cc5ccccc5)CC(=O)NC |
