A1JTT
Summary
| Name: | ~{N}-[(3~{S},6~{S},7~{R},13~{Z})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),13,16(20),17-tetraen-3-yl]-2-phenyl-ethanamide |
| Synonyms: | RK-452 |
| Formula: | C31 H40 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 548.673 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{S},6~{S},7~{R})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),16(20),17-trien-3-yl]-2-phenyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H40N4O5/c36-27(19-22-10-5-3-6-11-22)34-26-18-23-13-8-12-21(17-23)9-4-1-2-7-15-32-31(40)28(37)25(35-30(26)39)20-24-14-16-33-29(24)38/h3,5-6,8,10-13,17,24-26,28,37H,1-2,4,7,9,14-16,18-20H2,(H,32,40)(H,33,38)(H,34,36)(H,35,39)/t24-,25-,26-,28+/m0/s1 |
| InChIKey | InChI | 1.06 | GOSDPJQRLKSNNB-KJNQLLBQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](Cc3cccc(CCCCCCNC1=O)c3)NC(=O)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](C[CH]2CCNC2=O)NC(=O)[CH](Cc3cccc(CCCCCCNC1=O)c3)NC(=O)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(=O)N[C@H]2Cc3cccc(c3)CCCCCCNC(=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)CCCCCCNC(=O)C(C(NC2=O)CC4CCNC4=O)O |
