A1IZJ
Summary
| Name: | (5~{S})-5-[[[5-[2-chloranyl-3-[2-chloranyl-3-[6-methoxy-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one |
| Formula: | C34 H36 Cl2 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 691.607 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{S})-5-[[[5-[2-chloranyl-3-[2-chloranyl-3-[6-methoxy-5-[[[(2~{S})-5-oxidanylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-pyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H36Cl2N8O4/c1-47-33-27(15-37-13-19-9-11-29(45)41-19)39-17-25(43-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-40-28(34(44-26)48-2)16-38-14-20-10-12-30(46)42-20/h3-8,17-20,37-38H,9-16H2,1-2H3,(H,41,45)(H,42,46)/t19-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | OIIOPWHTJZYKIL-PMACEKPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(cnc1CNC[C@@H]2CCC(=O)N2)c3cccc(c3Cl)c4cccc(c4Cl)c5cnc(CNC[C@@H]6CCC(=O)N6)c(OC)n5 |
| SMILES | CACTVS | 3.385 | COc1nc(cnc1CNC[CH]2CCC(=O)N2)c3cccc(c3Cl)c4cccc(c4Cl)c5cnc(CNC[CH]6CCC(=O)N6)c(OC)n5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1c(ncc(n1)c2cccc(c2Cl)c3cccc(c3Cl)c4cnc(c(n4)OC)CNC[C@@H]5CCC(=O)N5)CNC[C@@H]6CCC(=O)N6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1c(ncc(n1)c2cccc(c2Cl)c3cccc(c3Cl)c4cnc(c(n4)OC)CNCC5CCC(=O)N5)CNCC6CCC(=O)N6 |
