ADF
Summary
| Name: | 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID |
| Formula: | C22 H33 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 403.515 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-{[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}-3-tert-butylbenzoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonylpyrrolidin-2-yl]methoxy]-3-tert-butyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c3ccc(OCC2NC(C(=O)N1C(CN)CCC1)CC2)c(c3)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)(C)c1cc(ccc1OC[CH]2CC[CH](N2)C(=O)N3CCC[CH]3CN)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)c1cc(ccc1OC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)c1cc(ccc1OCC2CCC(N2)C(=O)N3CCCC3CN)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H33N3O4/c1-22(2,3)17-11-14(21(27)28)6-9-19(17)29-13-15-7-8-18(24-15)20(26)25-10-4-5-16(25)12-23/h6,9,11,15-16,18,24H,4-5,7-8,10,12-13,23H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | HSZIDSCIKNQFGX-RYRKJORJSA-N |
