UIB
Summary
| Name: | (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)-4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]PYRROL-1-YL}-BENZAMIDINE |
| Formula: | C26 H32 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 448.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-[(1R,3aS,4R,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-2,3,3-trimethyl-6-oxooctahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide |
| OpenEye OEToolkits | 1.5.0 | 4-[(1R,2R,3aS,4R,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-2,3,3-trimethyl-6-oxo-1,3a,4,6a-tetrahydropyrrolo[4,3-c]pyrrol-1-yl]benzenecarboximidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N(C(CC)C3C1C(c2ccc(C(=[N@H])N)cc2)N(C)C3(C)C)Cc4ccc5OCOc5c4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H]1[C@@H]2[C@@H]([C@@H](N(C)C2(C)C)c3ccc(cc3)C(N)=N)C(=O)N1Cc4ccc5OCOc5c4 |
| SMILES | CACTVS | 3.341 | CC[CH]1[CH]2[CH]([CH](N(C)C2(C)C)c3ccc(cc3)C(N)=N)C(=O)N1Cc4ccc5OCOc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H]1[C@@H]2[C@@H]([C@@H]([N@](C2(C)C)C)c3ccc(cc3)C(=N)N)C(=O)N1Cc4ccc5c(c4)OCO5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1C2C(C(N(C2(C)C)C)c3ccc(cc3)C(=N)N)C(=O)N1Cc4ccc5c(c4)OCO5 |
| InChI | InChI | 1.03 | InChI=1S/C26H32N4O3/c1-5-18-22-21(25(31)30(18)13-15-6-11-19-20(12-15)33-14-32-19)23(29(4)26(22,2)3)16-7-9-17(10-8-16)24(27)28/h6-12,18,21-23H,5,13-14H2,1-4H3,(H3,27,28)/t18-,21+,22-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | HQVPEQYGMUJQHM-MSYGRNIXSA-N |
