U5I
Summary
| Name: | (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid |
| Formula: | C52 H48 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 856.96 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[[2-[2-[2-[2-[2-[[[3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino]methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methylamino]-5-quinolin-4-yl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(cc(c1)NCc1ccccc1OCCOCCOCCOc1ccccc1CNc1cc(cc(c1)c1ccnc2CC=CCc12)C(=O)O)c1ccnc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C52H48N4O8/c57-51(58)39-27-37(43-17-19-53-47-13-5-3-11-45(43)47)29-41(31-39)55-33-35-9-1-7-15-49(35)63-25-23-61-21-22-62-24-26-64-50-16-8-2-10-36(50)34-56-42-30-38(28-40(32-42)52(59)60)44-18-20-54-48-14-6-4-12-46(44)48/h1-11,13,15-20,27-32,55-56H,12,14,21-26,33-34H2,(H,57,58)(H,59,60) |
| InChIKey | InChI | 1.06 | HMVKKXGOYRZLAI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc(NCc2ccccc2OCCOCCOCCOc3ccccc3CNc4cc(cc(c4)c5ccnc6ccccc56)C(O)=O)cc(c1)c7ccnc8CC=CCc78 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc(NCc2ccccc2OCCOCCOCCOc3ccccc3CNc4cc(cc(c4)c5ccnc6ccccc56)C(O)=O)cc(c1)c7ccnc8CC=CCc78 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CNc2cc(cc(c2)C(=O)O)c3ccnc4c3cccc4)OCCOCCOCCOc5ccccc5CNc6cc(cc(c6)C(=O)O)c7ccnc8c7CC=CC8 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CNc2cc(cc(c2)C(=O)O)c3ccnc4c3cccc4)OCCOCCOCCOc5ccccc5CNc6cc(cc(c6)C(=O)O)c7ccnc8c7CC=CC8 |
