7T5
Summary
| Name: | (2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide |
| Formula: | C30 H35 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 518.622 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S})-4-fluoranyl-~{N}-[(3~{R},5~{R})-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H35FN4O3/c1-19(2)30(38)35-18-25(34-29(37)27-14-24(31)16-32-27)15-26(35)17-33-28(36)23-12-10-22(11-13-23)9-8-21-6-4-20(3)5-7-21/h4-7,10-13,19,24-27,32H,14-18H2,1-3H3,(H,33,36)(H,34,37)/t24-,25+,26+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | JWAHLGPUOAMWDB-YAOOYPAMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C(=O)N1C[C@@H](C[C@@H]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[C@@H]4C[C@H](F)CN4 |
| SMILES | CACTVS | 3.385 | CC(C)C(=O)N1C[CH](C[CH]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[CH]4C[CH](F)CN4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C(C)C)NC(=O)[C@@H]4C[C@@H](CN4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C(C)C)NC(=O)C4CC(CN4)F |
