A1D9K
Summary
| Name: | ~{N}-[(2~{S})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-carboxamide |
| Formula: | C32 H30 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 546.619 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H30N6O3/c33-19-21-6-8-22(9-7-21)23-10-12-27(13-11-23)38-20-26(36-37-38)18-29(30(40)34-25-16-28(39)17-25)35-31(41)32(14-15-32)24-4-2-1-3-5-24/h1-13,20,25,28-29,39H,14-18H2,(H,34,40)(H,35,41)/t25-,28+,29-/m0/s1 |
| InChIKey | InChI | 1.06 | LVSHHZHUWFBHGX-OYFGVDPJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@H](C1)NC(=O)[C@H](Cc2cn(nn2)c3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6ccccc6 |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](C1)NC(=O)[CH](Cc2cn(nn2)c3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2(CC2)C(=O)N[C@@H](Cc3cn(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2(CC2)C(=O)NC(Cc3cn(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)O |
