A1A08
Summary
| Name: | (2R)-3-phenyl-2-{[(2S)-3-phenyl-2-(2,2,2-trifluoroacetamido)propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide |
| Formula: | C28 H30 F3 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 529.617 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-3-phenyl-2-{[(2S)-3-phenyl-2-(2,2,2-trifluoroacetamido)propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propyl]sulfanyl-~{N}-(3-pyridin-3-ylpropyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1 |
| InChI | InChI | 1.06 | InChI=1S/C28H30F3N3O2S/c29-28(30,31)27(36)34-24(17-21-9-3-1-4-10-21)20-37-25(18-22-11-5-2-6-12-22)26(35)33-16-8-14-23-13-7-15-32-19-23/h1-7,9-13,15,19,24-25H,8,14,16-18,20H2,(H,33,35)(H,34,36)/t24-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | XEMIEHOJAVNCBX-LOSJGSFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | FC(F)(F)C(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)C(F)(F)F |
