92A
Summary
| Name: | N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide |
| Formula: | C30 H40 Cl N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 526.11 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{R})-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxidanylidene-propan-2-yl]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CC(=O)NC(C(=O)N1CCC(CC1)C)Cc3ccc(NC(CCc2ccc(Cl)cc2)=O)cc3)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H40ClN3O3/c1-21(2)4-14-29(36)33-27(30(37)34-18-16-22(3)17-19-34)20-24-7-12-26(13-8-24)32-28(35)15-9-23-5-10-25(31)11-6-23/h5-8,10-13,21-22,27H,4,9,14-20H2,1-3H3,(H,32,35)(H,33,36)/t27-/m1/s1 |
| InChIKey | InChI | 1.03 | LEQKKFVJROREDY-HHHXNRCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3 |
| SMILES | CACTVS | 3.385 | CC(C)CCC(=O)N[CH](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1CCN(CC1)C(=O)[C@@H](Cc2ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCN(CC1)C(=O)C(Cc2ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C)C |
