9U8
Summary
| Name: | ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate |
| Formula: | C34 H42 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 650.785 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C34H42N4O7S/c1-2-45-33(41)27-17-21-38(22-18-27)34(42)37-30(24-26-12-15-29(39)16-13-26)32(40)36-28(14-11-25-8-4-3-5-9-25)19-23-46(43,44)31-10-6-7-20-35-31/h3-10,12-13,15-16,20,27-28,30,39H,2,11,14,17-19,21-24H2,1H3,(H,36,40)(H,37,42)/t28-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | ADLUELBPENMFTG-JDXGNMNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4 |
| SMILES | CACTVS | 3.385 | CCOC(=O)C1CCN(CC1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@@H](CCc3ccccc3)CCS(=O)(=O)c4ccccn4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCOC(=O)C1CCN(CC1)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccn4 |
