A5F
Summary
| Name: | N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide |
| Synonyms: | ACHN-975 |
| Formula: | C20 H23 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 369.414 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S})-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H23N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1 |
| InChIKey | InChI | 1.03 | GOCUUDXEOKIQRU-IXDOHACOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)C(=O)NO |
| SMILES | CACTVS | 3.385 | CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#C[CH]2C[CH]2CO)C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2CO)N |
