7PX
Summary
| Name: | (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide |
| Formula: | C29 H33 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 504.596 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H33FN4O3/c1-19(2)29(37)34-18-24(33-27(35)25-14-23(30)17-31-25)15-26(34)28(36)32-16-22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h3-7,10-13,19,23-26,31H,14-18H2,1-2H3,(H,32,36)(H,33,35)/t23-,24+,25-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | VUQQJEHSKZCJDR-ROXDYWFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)[C@@H]4C[C@H](F)CN4 |
| SMILES | CACTVS | 3.385 | CC(C)C(=O)N1C[CH](C[CH]1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)[CH]4C[CH](F)CN4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)[C@@H]4C[C@@H](CN4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)C4CC(CN4)F |
