NZL
Summary
| Name: | 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid |
| Formula: | C24 H28 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 424.49 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-({(1S,2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-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)CCCCCN |
| InChI | InChI | 1.03 | InChI=1S/C24H28N2O5/c25-11-5-1-2-8-21(27)26-19-13-15-6-3-4-7-17(15)18(19)12-16-9-10-20-23(31-14-30-20)22(16)24(28)29/h3-4,6-7,9-10,18-19H,1-2,5,8,11-14,25H2,(H,26,27)(H,28,29)/t18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | SSXWUTMSZZTPIE-OALUTQOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O |
| SMILES | CACTVS | 3.385 | NCCCCCC(=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)CCCCCN |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)NC(=O)CCCCCN |
