MKH
Summary
Name: | 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione |
Formula: | C24 H27 N3 O5 S |
Formal charge: | 0 |
Formula weight: | 469.553 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione |
OpenEye OEToolkits | 1.7.0 | 1-[3-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(N3C(C(O)(c1ccccc1)c2ccccc2)CCC3)CCCN4C=CC(=O)NC4=O |
SMILES_CANONICAL | CACTVS | 3.370 | OC([C@H]1CCCN1[S](=O)(=O)CCCN2C=CC(=O)NC2=O)(c3ccccc3)c4ccccc4 |
SMILES | CACTVS | 3.370 | OC([CH]1CCCN1[S](=O)(=O)CCCN2C=CC(=O)NC2=O)(c3ccccc3)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C(c2ccccc2)([C@H]3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC4=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C(c2ccccc2)(C3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC4=O)O |
InChI | InChI | 1.03 | InChI=1S/C24H27N3O5S/c28-22-14-17-26(23(29)25-22)15-8-18-33(31,32)27-16-7-13-21(27)24(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14,17,21,30H,7-8,13,15-16,18H2,(H,25,28,29)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | NBGXNYZRJDHHHU-OAQYLSRUSA-N |