I0L
Summary
| Name: | (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide |
| Formula: | C29 H36 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 504.621 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-4-(2-azanylidene-4,4-diethyl-6-oxidanylidene-1,3-diazinan-1-yl)-~{N}-[(4~{S})-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3,4-dihydro-2~{H}-chromene-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=C1NC(CC)(CC)CC(=O)N1C1CCOc2ccc(cc21)C(=O)NC1CC(C)(C)Oc2ccccc21 |
| InChI | InChI | 1.03 | InChI=1S/C29H36N4O4/c1-5-29(6-2)17-25(34)33(27(30)32-29)22-13-14-36-23-12-11-18(15-20(22)23)26(35)31-21-16-28(3,4)37-24-10-8-7-9-19(21)24/h7-12,15,21-22H,5-6,13-14,16-17H2,1-4H3,(H2,30,32)(H,31,35)/t21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | ZSZSSSHEMYULPX-FCHUYYIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1(CC)CC(=O)N([C@@H]2CCOc3ccc(cc23)C(=O)N[C@H]4CC(C)(C)Oc5ccccc45)C(=N)N1 |
| SMILES | CACTVS | 3.385 | CCC1(CC)CC(=O)N([CH]2CCOc3ccc(cc23)C(=O)N[CH]4CC(C)(C)Oc5ccccc45)C(=N)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C/1\NC(CC(=O)N1[C@@H]2CCOc3c2cc(cc3)C(=O)N[C@H]4CC(Oc5c4cccc5)(C)C)(CC)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1(CC(=O)N(C(=N)N1)C2CCOc3c2cc(cc3)C(=O)NC4CC(Oc5c4cccc5)(C)C)CC |
