A1C1C
Summary
| Name: | (3S)-1-[(Z)-iminomethyl]-N-({(1P)-3'-[(prop-2-yn-1-yl)carbamoyl][1,1'-biphenyl]-3-yl}methyl)pyrrolidine-3-carboxamide |
| Formula: | C23 H24 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 388.462 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-1-[(Z)-iminomethyl]-N-({(1P)-3'-[(prop-2-yn-1-yl)carbamoyl][1,1'-biphenyl]-3-yl}methyl)pyrrolidine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-1-(iminomethyl)-~{N}-[[3-[3-(prop-2-ynylcarbamoyl)phenyl]phenyl]methyl]pyrrolidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NCc1cccc(c1)c1cccc(c1)C(=O)NCC#C)C1CCN(C=N)C1 |
| InChI | InChI | 1.06 | InChI=1S/C23H24N4O2/c1-2-10-25-22(28)20-8-4-7-19(13-20)18-6-3-5-17(12-18)14-26-23(29)21-9-11-27(15-21)16-24/h1,3-8,12-13,16,21,24H,9-11,14-15H2,(H,25,28)(H,26,29)/b24-16-/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | AAVDMEIJADHNOM-MVUTXWCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N=CN1CC[C@@H](C1)C(=O)NCc2cccc(c2)c3cccc(c3)C(=O)NCC#C |
| SMILES | CACTVS | 3.385 | N=CN1CC[CH](C1)C(=O)NCc2cccc(c2)c3cccc(c3)C(=O)NCC#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C\N1CC[C@@H](C1)C(=O)NCc2cccc(c2)c3cccc(c3)C(=O)NCC#C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C#CCNC(=O)c1cccc(c1)c2cccc(c2)CNC(=O)C3CCN(C3)C=N |
