A1JXM
Summary
| Name: | 3-[2-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl-[2-oxidanylidene-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethyl]amino]ethanoylamino]benzoic acid |
| Formula: | C35 H41 Cl N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 649.176 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl-[2-oxidanylidene-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethyl]amino]ethanoylamino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H41ClN4O6/c1-2-18-45-20-21-46-19-16-38-33(41)25-40(26-34(42)39-30-12-8-11-29(23-30)35(43)44)17-7-6-15-37-24-27-13-14-31(32(36)22-27)28-9-4-3-5-10-28/h1,3-5,8-14,22-23,37H,6-7,15-21,24-26H2,(H,38,41)(H,39,42)(H,43,44) |
| InChIKey | InChI | 1.06 | LUFHJVJRLWMKRW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(NC(=O)CN(CCCCNCc2ccc(c(Cl)c2)c3ccccc3)CC(=O)NCCOCCOCC#C)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(NC(=O)CN(CCCCNCc2ccc(c(Cl)c2)c3ccccc3)CC(=O)NCCOCCOCC#C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#CCOCCOCCNC(=O)CN(CCCCNCc1ccc(c(c1)Cl)c2ccccc2)CC(=O)Nc3cccc(c3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#CCOCCOCCNC(=O)CN(CCCCNCc1ccc(c(c1)Cl)c2ccccc2)CC(=O)Nc3cccc(c3)C(=O)O |
