A1D6X
Summary
| Name: | (2~{S})-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-~{N}-[(3~{S})-1-methyl-2-oxidanylidene-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]propanamide |
| Synonyms: | Compound E gamma-Secretase Inhibitor XXI |
| Formula: | C27 H24 F2 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 490.501 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-~{N}-[(3~{S})-1-methyl-2-oxidanylidene-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | JNGZXGGOCLZBFB-IVCQMTBJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]2N=C(c3ccccc3)c4ccccc4N(C)C2=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[CH]2N=C(c3ccccc3)c4ccccc4N(C)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@@H]1C(=O)N(c2ccccc2C(=N1)c3ccccc3)C)NC(=O)Cc4cc(cc(c4)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC1C(=O)N(c2ccccc2C(=N1)c3ccccc3)C)NC(=O)Cc4cc(cc(c4)F)F |
