CVJ
Summary
| Name: | (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide |
| Formula: | C20 H23 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 337.416 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (1~{S},2~{S})-~{N}-[4-[(1~{S})-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-yl-cyclopropane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1NC(C3C(c2cccnc2)C3)=O)C(NC(CC)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C20H23N3O2/c1-3-19(24)22-13(2)14-6-8-16(9-7-14)23-20(25)18-11-17(18)15-5-4-10-21-12-15/h4-10,12-13,17-18H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t13-,17+,18-/m0/s1 |
| InChIKey | InChI | 1.03 | KBYVLVXBCRUYTD-VHSSKADRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1 |
| SMILES | CACTVS | 3.385 | CCC(=O)N[CH](C)c1ccc(NC(=O)[CH]2C[CH]2c3cccnc3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N[C@@H](C)c1ccc(cc1)NC(=O)[C@H]2C[C@@H]2c3cccnc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NC(C)c1ccc(cc1)NC(=O)C2CC2c3cccnc3 |
