50X
Summary
Name: | (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide |
Formula: | C28 H26 Cl F3 N4 O4 S |
Formal charge: | 0 |
Formula weight: | 607.044 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 1.6.1 | (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES_CANONICAL | CACTVS | 3.352 | O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2cccc(Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3 |
SMILES | CACTVS | 3.352 | O[CH]([CH](O)C(=O)N1CCC[CH]1c2cccc(Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)nc(n2Cc3ccc(s3)CNC(=O)[C@@H]([C@H](C(=O)N4CCC[C@@H]4c5cccc(c5)Cl)O)O)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)nc(n2Cc3ccc(s3)CNC(=O)C(C(C(=O)N4CCCC4c5cccc(c5)Cl)O)O)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C28H26ClF3N4O4S/c29-17-6-3-5-16(13-17)21-9-4-12-35(21)26(40)24(38)23(37)25(39)33-14-18-10-11-19(41-18)15-36-22-8-2-1-7-20(22)34-27(36)28(30,31)32/h1-3,5-8,10-11,13,21,23-24,37-38H,4,9,12,14-15H2,(H,33,39)/t21-,23-,24-/m1/s1 |
InChIKey | InChI | 1.03 | JSNHRUZOJTYCCL-GMKZXUHWSA-N |