H39
Summary
| Name: | 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid |
| Formula: | C21 H26 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 386.442 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[(2S)-4-methyl-2-[[2-(1H-pyrrol-3-yl)ethanoylamino]methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ccnc3 |
| InChI | InChI | 1.03 | InChI=1S/C21H26N2O5/c1-13(2)7-15(11-23-18(24)9-14-5-6-22-10-14)8-16-3-4-17-20(28-12-27-17)19(16)21(25)26/h3-6,10,13,15,22H,7-9,11-12H2,1-2H3,(H,23,24)(H,25,26)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | NTYRVXHMFKAXSQ-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](CNC(=O)Cc1c[nH]cc1)Cc2ccc3OCOc3c2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[nH]c3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3cc[nH]c3 |
