A1A06
Summary
| Name: | (2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide |
| Formula: | C30 H33 F3 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 586.668 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}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-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoylamino]propyl]sulfanyl-~{N}-(3-pyridin-3-ylpropyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C(=O)NCC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1 |
| InChI | InChI | 1.06 | InChI=1S/C30H33F3N4O3S/c31-30(32,33)29(40)36-20-27(38)37-25(17-22-9-3-1-4-10-22)21-41-26(18-23-11-5-2-6-12-23)28(39)35-16-8-14-24-13-7-15-34-19-24/h1-7,9-13,15,19,25-26H,8,14,16-18,20-21H2,(H,35,39)(H,36,40)(H,37,38)/t25-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | DWYGERMVFBUIQJ-IZZNHLLZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)C(=O)NCC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | FC(F)(F)C(=O)NCC(=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)CNC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F |
