NFT
Summary
| Name: | N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE |
| Formula: | C22 H29 F3 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 486.551 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(2-aminoethyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4'-sulfamoylbiphenyl-4-yl)ethyl]-L-leucinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-(2-aminoethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(N)c2ccc(c1ccc(cc1)C(NC(C(=O)NCCN)CC(C)C)C(F)(F)F)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](C(=O)NCCN)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)NCCN)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | QPXXBNKMAHUXBB-PMACEKPBSA-N |
