A1A07
Summary
| Name: | (2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[2-(pyridin-3-yl)ethyl]propanamide |
| Formula: | C29 H31 F3 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 572.642 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-[2-(pyridin-3-yl)ethyl]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}-(2-pyridin-3-ylethyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C(=O)NCC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1cccnc1 |
| InChI | InChI | 1.06 | InChI=1S/C29H31F3N4O3S/c30-29(31,32)28(39)35-19-26(37)36-24(16-21-8-3-1-4-9-21)20-40-25(17-22-10-5-2-6-11-22)27(38)34-15-13-23-12-7-14-33-18-23/h1-12,14,18,24-25H,13,15-17,19-20H2,(H,34,38)(H,35,39)(H,36,37)/t24-,25+/m0/s1 |
| InChIKey | InChI | 1.06 | GEIFBNQNQIBUCF-LOSJGSFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)C(=O)NCC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | FC(F)(F)C(=O)NCC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F |
