G0T
Summary
| Name: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| Formula: | C30 H32 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 548.584 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-(2-carboxyethyl)-6-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H32N2O8/c1-32(16-20-5-3-4-6-24(20)29(35)31-15-19-7-10-22(38-2)11-8-19)17-21-9-13-25-28(27(21)30(36)37)39-18-23(40-25)12-14-26(33)34/h3-11,13,23H,12,14-18H2,1-2H3,(H,31,35)(H,33,34)(H,36,37)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | HEOWDABLEHTSBE-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O |
