GNQ
Summary
| Name: | N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE |
| Formula: | C25 H31 F3 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 572.597 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1R)-1-[(benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2R)-1-oxo-3-(phenylmethylsulfonyl)-1-[[(2S)-1-[[4-(trifluoromethoxy)phenyl]amino]propan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C)CNc1ccc(OC(F)(F)F)cc1)CS(=O)(=O)Cc2ccccc2)N3CCOCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](C[S](=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3 |
| SMILES | CACTVS | 3.341 | C[CH](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[CH](C[S](=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](CNc1ccc(cc1)OC(F)(F)F)NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(CNc1ccc(cc1)OC(F)(F)F)NC(=O)C(CS(=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3 |
| InChI | InChI | 1.03 | InChI=1S/C25H31F3N4O6S/c1-18(15-29-20-7-9-21(10-8-20)38-25(26,27)28)30-23(33)22(31-24(34)32-11-13-37-14-12-32)17-39(35,36)16-19-5-3-2-4-6-19/h2-10,18,22,29H,11-17H2,1H3,(H,30,33)(H,31,34)/t18-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | LIOLGHUQUQDMDF-AVRDEDQJSA-N |
