A1JTR
Summary
| Name: | N-[(3R,6R,7R)-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3S)-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-3-yl]-2-phenyl-ethanamide |
| Synonyms: | RK-468 |
| Formula: | C30 H38 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 534.647 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{R},6~{R},7~{R})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-3-yl]-2-phenyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H38N4O5/c35-26(18-21-9-3-1-4-10-21)33-25-17-22-12-7-11-20(16-22)8-5-2-6-14-31-30(39)27(36)24(34-29(25)38)19-23-13-15-32-28(23)37/h1,3-4,7,9-12,16,23-25,27,36H,2,5-6,8,13-15,17-19H2,(H,31,39)(H,32,37)(H,33,35)(H,34,38)/t23-,24+,25+,27+/m0/s1 |
| InChIKey | InChI | 1.06 | SQZKEEYHZISICG-AMBDWCSGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](C[C@@H]2CCNC2=O)NC(=O)[C@@H](Cc3cccc(CCCCCNC1=O)c3)NC(=O)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](C[CH]2CCNC2=O)NC(=O)[CH](Cc3cccc(CCCCCNC1=O)c3)NC(=O)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(=O)N[C@@H]2Cc3cccc(c3)CCCCCNC(=O)[C@@H]([C@H](NC2=O)C[C@@H]4CCNC4=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(=O)NC2Cc3cccc(c3)CCCCCNC(=O)C(C(NC2=O)CC4CCNC4=O)O |
