E4U
Summary
| Name: | [(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid |
| Formula: | C23 H26 B Cl2 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 490.187 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | OIYFPOOZLADOLC-SFTDATJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3cc(Cl)ccc3Cl)B(O)O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3cc(Cl)ccc3Cl)B(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B([C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c3cc(ccc3Cl)Cl)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | B(C(CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c3cc(ccc3Cl)Cl)(O)O |
