D49
Summary
| Name: | 2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid |
| Formula: | C32 H26 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 578.571 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H26N4O7/c37-22(17-43-24-9-3-19(4-10-24)30-34-26-12-6-21(32(40)41)16-28(26)36-30)13-14-42-23-7-1-18(2-8-23)29-33-25-11-5-20(31(38)39)15-27(25)35-29/h1-12,15-16,22,37H,13-14,17H2,(H,33,35)(H,34,36)(H,38,39)(H,40,41)/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | QQYJHKTWHJAQJJ-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)OCC[C@H](COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)O)OCCC(COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(=O)O)O |
