C6A
Summary
| Name: | N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide |
| Formula: | C29 H38 F2 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 500.62 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide |
| OpenEye OEToolkits | 1.7.0 | N-[(2S,3R)-4-[[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxy-butan-2-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC2c4c(OC(C2)C3CC3)ccc(c4)CC(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]2C[C@@H](Oc3ccc(CC(C)(C)C)cc23)C4CC4 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CN[CH]2C[CH](Oc3ccc(CC(C)(C)C)cc23)C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CN[C@H]2C[C@@H](Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2CC(Oc3c2cc(cc3)CC(C)(C)C)C4CC4)O |
| InChI | InChI | 1.03 | InChI=1S/C29H38F2N2O3/c1-17(34)33-25(12-19-9-21(30)13-22(31)10-19)26(35)16-32-24-14-28(20-6-7-20)36-27-8-5-18(11-23(24)27)15-29(2,3)4/h5,8-11,13,20,24-26,28,32,35H,6-7,12,14-16H2,1-4H3,(H,33,34)/t24-,25-,26+,28+/m0/s1 |
| InChIKey | InChI | 1.03 | IBLLHMQPQAMFLM-WDTRASESSA-N |
