O4N
Summary
| Name: | 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID |
| Formula: | C31 H34 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 530.611 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{[(2-{[(1S)-1-(4-methoxyphenyl)butyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 5-[[[2-[[(1S)-1-(4-methoxyphenyl)butyl]carbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(c1ccc(OC)cc1)CCC)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C31H34N2O6/c1-4-8-26(21-11-14-24(37-3)15-12-21)32-30(34)25-10-7-6-9-22(25)18-33(17-5-2)19-23-13-16-27-29(39-20-38-27)28(23)31(35)36/h5-7,9-16,26H,2,4,8,17-20H2,1,3H3,(H,32,34)(H,35,36)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | BMRIMVDVHSTXPF-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCOc3c2C(O)=O)c4ccc(OC)cc4 |
| SMILES | CACTVS | 3.385 | CCC[CH](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCOc3c2C(O)=O)c4ccc(OC)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCC[C@@H](c1ccc(cc1)OC)NC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCC(c1ccc(cc1)OC)NC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4 |
