190
Summary
| Name: | N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE |
| Formula: | C31 H37 Br F N O5 S |
| Formal charge: | 0 |
| Formula weight: | 634.597 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S,2R,4S)-1-(3-bromobenzyl)-4-[(4-fluorophenyl)sulfonyl]-2-hydroxy-6-methylheptyl}-2-(2,6-dimethylphenoxy)acetamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,3R,5S)-1-(3-bromophenyl)-5-(4-fluorophenyl)sulfonyl-3-hydroxy-7-methyl-octan-2-yl]-2-(2,6-dimethylphenoxy)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Brc1cc(ccc1)CC(NC(=O)COc2c(cccc2C)C)C(O)CC(CC(C)C)S(=O)(=O)c3ccc(F)cc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@@H](C[C@@H](O)[C@H](Cc1cccc(Br)c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc3 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](C[CH](O)[CH](Cc1cccc(Br)c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1OCC(=O)N[C@@H](Cc2cccc(c2)Br)[C@@H](C[C@H](CC(C)C)S(=O)(=O)c3ccc(cc3)F)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1OCC(=O)NC(Cc2cccc(c2)Br)C(CC(CC(C)C)S(=O)(=O)c3ccc(cc3)F)O)C |
| InChI | InChI | 1.03 | InChI=1S/C31H37BrFNO5S/c1-20(2)15-27(40(37,38)26-13-11-25(33)12-14-26)18-29(35)28(17-23-9-6-10-24(32)16-23)34-30(36)19-39-31-21(3)7-5-8-22(31)4/h5-14,16,20,27-29,35H,15,17-19H2,1-4H3,(H,34,36)/t27-,28-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | RVHWPGAHEOLZNT-YTCPBCGMSA-N |
