A1ILV
Summary
| Name: | ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-methyl-3-oxidanyl-butyl]propanamide |
| Formula: | C25 H33 Cl N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 444.994 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-methyl-3-oxidanyl-butyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H33ClN2O3/c1-4-24(29)28(23(16-25(2,3)30)17-5-7-18(26)8-6-17)20-10-13-21(14-11-20)31-22-12-9-19(27)15-22/h5-8,10-11,13-14,19,22-23,30H,4,9,12,15-16,27H2,1-3H3/t19-,22-,23+/m1/s1 |
| InChIKey | InChI | 1.06 | KGKDJAZMGJFCBA-PTUXOGIPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N([C@@H](CC(C)(C)O)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2 |
| SMILES | CACTVS | 3.385 | CCC(=O)N([CH](CC(C)(C)O)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](N)C3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)N)[C@@H](CC(C)(C)O)c3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(c1ccc(cc1)OC2CCC(C2)N)C(CC(C)(C)O)c3ccc(cc3)Cl |
