J5F
Summary
| Name: | (1R,2R)-N-[(2S,3S)-2-azanyl-3-methyl-pentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide |
| Formula: | C30 H37 N3 O |
| Formal charge: | 0 |
| Formula weight: | 455.634 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{R})-~{N}-[(2~{S},3~{S})-2-azanyl-3-methyl-pentyl]-~{N}-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H37N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,4-5,8,19-20,31H2,1-3H3/t21-,26+,27+,28+/m0/s1 |
| InChIKey | InChI | 1.03 | OBGKRTYDTRUMGO-RFNYNIMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCc1ccc(cc1)c2ccc(cc2)N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c4ccccn4 |
| SMILES | CACTVS | 3.385 | CCCc1ccc(cc1)c2ccc(cc2)N(C[CH](N)[CH](C)CC)C(=O)[CH]3C[CH]3c4ccccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCc1ccc(cc1)c2ccc(cc2)N(C[C@H]([C@@H](C)CC)N)C(=O)[C@@H]3C[C@H]3c4ccccn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCc1ccc(cc1)c2ccc(cc2)N(CC(C(C)CC)N)C(=O)C3CC3c4ccccn4 |
