JWP
Summary
| Name: | N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide |
| Formula: | C22 H26 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 462.516 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{R})-3-methyl-3-(oxetan-3-ylmethylsulfonyl)-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-(6-oxidanylhexa-1,3-diynyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(S(C(C)(C(C(=O)NO)NC(c1ccc(C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2 |
| InChI | InChI | 1.03 | InChI=1S/C22H26N2O7S/c1-22(2,32(29,30)15-17-13-31-14-17)19(21(27)24-28)23-20(26)18-10-8-16(9-11-18)7-5-3-4-6-12-25/h8-11,17,19,25,28H,6,12-15H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | HUQFNHQVVJRSBA-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2 |
| SMILES | CACTVS | 3.385 | CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2 |
