8H7
Summary
| Name: | (2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid |
| Formula: | C34 H29 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 575.611 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C34H29N3O6/c1-20-26(24-10-4-3-5-11-24)12-7-13-29(20)37-32(39)27-15-25(18-36-31(21(2)38)34(41)42)30(16-28(27)33(37)40)43-19-23-9-6-8-22(14-23)17-35/h3-16,21,31,36,38H,18-19H2,1-2H3,(H,41,42)/t21-,31-/m0/s1 |
| InChIKey | InChI | 1.03 | KFUYSOVWQASPQA-BGOLNKOXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)[C@H](NCc1cc2C(=O)N(C(=O)c2cc1OCc3cccc(c3)C#N)c4cccc(c4C)c5ccccc5)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](NCc1cc2C(=O)N(C(=O)c2cc1OCc3cccc(c3)C#N)c4cccc(c4C)c5ccccc5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1N2C(=O)c3cc(c(cc3C2=O)OCc4cccc(c4)C#N)CN[C@@H]([C@H](C)O)C(=O)O)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1N2C(=O)c3cc(c(cc3C2=O)OCc4cccc(c4)C#N)CNC(C(C)O)C(=O)O)c5ccccc5 |
