1AD
Summary
| Name: | (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE |
| Formula: | C15 H25 N3 O |
| Formal charge: | 0 |
| Formula weight: | 263.378 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-prop-1-ynyl-pyrrolidin-1-yl]-2-cyclopentyl-ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N1C(C#CC)CCC1CN)C(N)C2CCCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C2CCCC2 |
| SMILES | CACTVS | 3.341 | CC#C[CH]1CC[CH](CN)N1C(=O)[CH](N)C2CCCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC#CC1CCC(N1C(=O)C(C2CCCC2)N)CN |
| InChI | InChI | 1.03 | InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | RIKCMKYTGBHVSX-IHRRRGAJSA-N |
