3HH
Summary
| Name: | N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide |
| Formula: | C34 H37 F2 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 617.685 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~-butyl-5-cyano-N~3~-{(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzyl)amino]butan-2-yl}-N~1~-methyl-1H-indole-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.7.0 | N1-butyl-5-cyano-N3-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-N1-methyl-indole-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cc(cc(F)c1)CC(NC(=O)c3c2cc(C#N)ccc2n(c3)C(=O)N(CCCC)C)C(O)CNCc4cccc(OC)c4 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c3)c4cc(ccc14)C#N |
| SMILES | CACTVS | 3.370 | CCCCN(C)C(=O)n1cc(C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(OC)c3)c4cc(ccc14)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCN(C)C(=O)n1cc(c2c1ccc(c2)C#N)C(=O)N[C@@H](Cc3cc(cc(c3)F)F)[C@@H](CNCc4cccc(c4)OC)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCN(C)C(=O)n1cc(c2c1ccc(c2)C#N)C(=O)NC(Cc3cc(cc(c3)F)F)C(CNCc4cccc(c4)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C34H37F2N5O4/c1-4-5-11-40(2)34(44)41-21-29(28-15-22(18-37)9-10-31(28)41)33(43)39-30(16-24-12-25(35)17-26(36)13-24)32(42)20-38-19-23-7-6-8-27(14-23)45-3/h6-10,12-15,17,21,30,32,38,42H,4-5,11,16,19-20H2,1-3H3,(H,39,43)/t30-,32+/m0/s1 |
| InChIKey | InChI | 1.03 | ZAVRTXWWDAGODB-XDFJSJKPSA-N |
