D4E
Summary
| Name: | (6S,9aS)-6-[(2S)-butan-2-yl]-8-[(1R)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| Formula: | C28 H35 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 532.598 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-8-[(1~{R})-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H35F3N4O3/c1-4-18(2)25-26(37)34(19(3)21-12-7-10-20-9-5-6-11-22(20)21)17-23-33(16-13-24(36)35(23)25)27(38)32-15-8-14-28(29,30)31/h5-7,9-12,18-19,23,25H,4,8,13-17H2,1-3H3,(H,32,38)/t18-,19+,23+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | BAZGDIOJCKGDHH-RHDWJPPYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1N2[C@H](CN([C@H](C)c3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1N2[CH](CN([CH](C)c3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)[C@H](C)c3cccc4c3cccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)C(C)c3cccc4c3cccc4 |
