9A1
Summary
| Name: | (4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((5-(phenylethynyl)thiophene-2-carboxamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide |
| Synonyms: | (2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[5-(2-phenylethynyl)thiophen-2-yl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
| Formula: | C27 H29 F N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 508.608 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S})-~{N}-[(3~{R},5~{R})-1-cyclopropylcarbonyl-5-[[[5-(2-phenylethynyl)thiophen-2-yl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H29FN4O3S/c28-19-12-23(29-14-19)25(33)31-20-13-21(32(16-20)27(35)18-7-8-18)15-30-26(34)24-11-10-22(36-24)9-6-17-4-2-1-3-5-17/h1-5,10-11,18-21,23,29H,7-8,12-16H2,(H,30,34)(H,31,33)/t19-,20+,21+,23-/m0/s1 |
| InChIKey | InChI | 1.06 | ZFFWZIADZMCJNF-GNXKAVGDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3sc(cc3)C#Cc4ccccc4)N(C2)C(=O)C5CC5 |
| SMILES | CACTVS | 3.385 | F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3sc(cc3)C#Cc4ccccc4)N(C2)C(=O)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C#Cc2ccc(s2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@@H](CN5)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C#Cc2ccc(s2)C(=O)NCC3CC(CN3C(=O)C4CC4)NC(=O)C5CC(CN5)F |
