8J9
Summary
| Name: | (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid |
| Formula: | C25 H32 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 456.531 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H32N2O6/c1-2-3-9-20(26-21(24(30)31)15-12-17-7-5-4-6-8-17)23(29)27-22(25(32)33)16-18-10-13-19(28)14-11-18/h4-8,10-11,13-14,20-22,26,28H,2-3,9,12,15-16H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | QJZUXIPDHISQFZ-FKBYEOEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)N[C@@H](CCc2ccccc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(CCc2ccccc2)C(=O)O |
