GHV
Summary
| Name: | (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide |
| Formula: | C27 H34 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 478.583 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(~{E})-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H34N4O4/c1-31(2)23-11-8-19(9-12-23)10-13-25(33)30-24(16-20-6-4-3-5-7-20)27(35)29-22(18-32)17-21-14-15-28-26(21)34/h3-13,21-22,24,32H,14-18H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/b13-10+/t21-,22-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | MMLGNYLPTJZWEN-XNUWVNOVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1 |
| SMILES | CACTVS | 3.385 | CN(C)c1ccc(C=CC(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc(cc1)/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc(cc1)C=CC(=O)NC(Cc2ccccc2)C(=O)NC(CC3CCNC3=O)CO |
