Structural Complex
Chemical ID: A1C4O
IUPAC Name: (2R)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-{[2-(2-hydroxypropan-2-yl)pyridin-4-yl]methyl}-2-methoxy-2-[(1M)-3,3',4'-trifluoro[1,1'-biphenyl]-4-yl]acetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1ccc(-c2ccccc2)cc1)N(Cc1ccncc1)[C@@H]1CCS(=O)(=O)C1
InChI: InChI=1S/C24H24N2O3S/c27-24(16-19-6-8-22(9-7-19)21-4-2-1-3-5-21)26(17-20-10-13-25-14-11-20)23-12-15-30(28,29)18-23/h1-11,13-14,23H,12,15-18H2/t23-/m1/s1
InChI Key: OMSNTQNTQPNCPX-HSZRJFAPSA-N
Physiochemical Descriptor:
Formula: C28 H29 F3 N2 O5 S
Molecular weight: 562.600
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 12
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2R)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-{[2-(2-hydroxypropan-2-yl)pyridin-4-yl]methyl}-2-methoxy-2-[(1M)-3,3',4'-trifluoro[1,1'-biphenyl]-4-yl]acetamide
OpenEye OEToolkits 3.1.0.0 (2~{R})-2-[4-[3,4-bis(fluoranyl)phenyl]-2-fluoranyl-phenyl]-~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-methoxy-~{N}-[[2-(2-oxidanylpropan-2-yl)pyridin-4-yl]methyl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=S1(=O)CCC(C1)N(Cc1ccnc(c1)C(C)(C)O)C(=O)C(OC)c1ccc(cc1F)c1ccc(F)c(F)c1
InChI InChI 1.06 InChI=1S/C28H29F3N2O5S/c1-28(2,35)25-12-17(8-10-32-25)15-33(20-9-11-39(36,37)16-20)27(34)26(38-3)21-6-4-18(13-23(21)30)19-5-7-22(29)24(31)14-19/h4-8,10,12-14,20,26,35H,9,11,15-16H2,1-3H3/t20-,26-/m1/s1
InChIKey InChI 1.06 XGMPUXUQPCGECL-FQRUVTKNSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@@H](C(=O)N(Cc1ccnc(c1)C(C)(C)O)[C@@H]2CC[S](=O)(=O)C2)c3ccc(cc3F)c4ccc(F)c(F)c4
SMILES CACTVS 3.385 CO[CH](C(=O)N(Cc1ccnc(c1)C(C)(C)O)[CH]2CC[S](=O)(=O)C2)c3ccc(cc3F)c4ccc(F)c(F)c4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)(c1cc(ccn1)CN([C@@H]2CCS(=O)(=O)C2)C(=O)[C@@H](c3ccc(cc3F)c4ccc(c(c4)F)F)OC)O
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)(c1cc(ccn1)CN(C2CCS(=O)(=O)C2)C(=O)C(c3ccc(cc3F)c4ccc(c(c4)F)F)OC)O
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