E4F
Summary
| Name: | 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid |
| Formula: | C23 H26 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 410.463 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-({(1R,2S)-2-[(5-aminopentanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC2Cc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O)CCCCN |
| InChI | InChI | 1.03 | InChI=1S/C23H26N2O5/c24-10-4-3-7-20(26)25-18-12-14-5-1-2-6-16(14)17(18)11-15-8-9-19-22(30-13-29-19)21(15)23(27)28/h1-2,5-6,8-9,17-18H,3-4,7,10-13,24H2,(H,25,26)(H,27,28)/t17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | OWTQVNFBKGWMJL-MSOLQXFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4OCOc4c3C(O)=O |
| SMILES | CACTVS | 3.385 | NCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C[C@@H]([C@@H]2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCN |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCN |
