A1JQX
Summary
| Name: | (2~{S},5~{S},11~{E})-2-(cyclopropylmethyl)-5-(iminomethyl)-1,4,9,16-tetrazabicyclo[15.3.1]henicosa-11,17,19-triene-3,8,15,21-tetrone |
| Formula: | C22 H29 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 427.497 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},5~{S},11~{E})-2-(cyclopropylmethyl)-5-(iminomethyl)-1,4,9,16-tetrazabicyclo[15.3.1]henicosa-11,17,19-triene-3,8,15,21-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H29N5O4/c23-14-16-9-10-19(28)24-11-3-1-2-6-20(29)26-17-5-4-12-27(22(17)31)18(21(30)25-16)13-15-7-8-15/h1,3-5,12,14-16,18,23H,2,6-11,13H2,(H,24,28)(H,25,30)(H,26,29)/b3-1+,23-14-/t16-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | JAOHCLOUHAEGHO-PQBBGYFXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N=C[C@@H]1CCC(=O)NC/C=C/CCC(=O)NC2=CC=C[N@@]([C@@H](CC3CC3)C(=O)N1)C2=O |
| SMILES | CACTVS | 3.385 | N=C[CH]1CCC(=O)NCC=CCCC(=O)NC2=CC=C[N]([CH](CC3CC3)C(=O)N1)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\[C@@H]1CCC(=O)NC/C=C/CCC(=O)NC2=CC=CN(C2=O)[C@H](C(=O)N1)CC3CC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CC(=O)NC2=CC=CN(C2=O)C(C(=O)NC(CCC(=O)NCC=C1)C=N)CC3CC3 |
