ZSW
Summary
| Name: | (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium |
| Formula: | C28 H35 N2 O7 |
| Formal charge: | 1 |
| Formula weight: | 511.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [2-[[(2~{R})-butan-2-yl]carbamoyl]phenyl]methyl-[[(2~{S})-5-carboxy-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H34N2O7/c1-4-14-30(15-19-8-6-7-9-22(19)27(33)29-18(3)5-2)16-20-10-12-23-26(25(20)28(34)35)36-17-21(37-23)11-13-24(31)32/h4,6-10,12,18,21H,1,5,11,13-17H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/p+1/t18-,21+/m1/s1 |
| InChIKey | InChI | 1.06 | AGZZKFCNWHLQQG-NQIIRXRSSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3O[CH](CCC(O)=O)COc3c2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O |
