A1IX4
Summary
| Name: | (3~{S})-3-[7-[2-(cycloheptylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid |
| Formula: | C30 H33 N O6 |
| Formal charge: | 0 |
| Formula weight: | 503.586 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[7-[2-(cycloheptylamino)-2-oxidanylidene-ethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H33NO6/c1-19-12-27-28(37-18-36-27)15-25(19)26(16-30(33)34)21-9-8-20-10-11-24(14-22(20)13-21)35-17-29(32)31-23-6-4-2-3-5-7-23/h8-15,23,26H,2-7,16-18H2,1H3,(H,31,32)(H,33,34)/t26-/m0/s1 |
| InChIKey | InChI | 1.06 | JHYRYAHHYMGUFW-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2OCOc2cc1[C@@H](CC(O)=O)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3 |
| SMILES | CACTVS | 3.385 | Cc1cc2OCOc2cc1[CH](CC(O)=O)c3ccc4ccc(OCC(=O)NC5CCCCCC5)cc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1[C@@H](CC(=O)O)c3ccc4ccc(cc4c3)OCC(=O)NC5CCCCCC5)OCO2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1C(CC(=O)O)c3ccc4ccc(cc4c3)OCC(=O)NC5CCCCCC5)OCO2 |
