A1EEL
Summary
| Name: | (6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-~{N}-[(2~{S})-2-methylbutyl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
| Formula: | C28 H38 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 478.626 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]-~{N}-[(2~{S})-2-methylbutyl]-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H38N4O3/c1-5-19(3)16-29-28(35)31-15-14-25(33)32-24(31)18-30(27(34)26(32)20(4)6-2)17-22-12-9-11-21-10-7-8-13-23(21)22/h7-13,19-20,24,26H,5-6,14-18H2,1-4H3,(H,29,35)/t19-,20-,24+,26-/m0/s1 |
| InChIKey | InChI | 1.06 | DSUXNYPFVGTLTM-NLVWIRSPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)CNC(=O)N1CCC(=O)N2[C@@H]1CN(Cc3cccc4ccccc34)C(=O)[C@@H]2[C@@H](C)CC |
| SMILES | CACTVS | 3.385 | CC[CH](C)CNC(=O)N1CCC(=O)N2[CH]1CN(Cc3cccc4ccccc34)C(=O)[CH]2[CH](C)CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)CNC(=O)N1CCC(=O)N2[C@@H]1CN(C(=O)[C@@H]2[C@@H](C)CC)Cc3cccc4c3cccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)CNC(=O)N1CCC(=O)N2C1CN(C(=O)C2C(C)CC)Cc3cccc4c3cccc4 |
