Structural Complex
Chemical ID: HKH
IUPAC Name: ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCC(=O)N1CC[C@H]2OCC[C@H]21)c1ccc(-c2cccs2)cc1
InChI: InChI=1S/C19H20N2O3S/c22-18(21-9-7-16-15(21)8-10-24-16)12-20-19(23)14-5-3-13(4-6-14)17-2-1-11-25-17/h1-6,11,15-16H,7-10,12H2,(H,20,23)/t15-,16-/m1/s1
InChI Key: OKQSOWILTIYMQX-HZPDHXFCSA-N
Physiochemical Descriptor:
Formula: C23 H27 F N2 O4 S
Molecular weight: 446.535
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C23H27FN2O4S/c1-13(2)10-17(23(29)26-11-16(24)21-20(26)18(27)12-30-21)25-22(28)15-7-5-14(6-8-15)19-4-3-9-31-19/h3-9,13,16-18,20-21,27H,10-12H2,1-2H3,(H,25,28)/t16-,17-,18-,20+,21+/m0/s1
InChIKey InChI 1.03 PPPDNJKXIHLWJW-DSVUQQCSSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](NC(=O)c1ccc(cc1)c2sccc2)C(=O)N3C[C@H](F)[C@H]4OC[C@H](O)[C@@H]34
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)c1ccc(cc1)c2sccc2)C(=O)N3C[CH](F)[CH]4OC[CH](O)[CH]34
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N1C[C@@H]([C@@H]2[C@H]1[C@H](CO2)O)F)NC(=O)c3ccc(cc3)c4cccs4
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)F)NC(=O)c3ccc(cc3)c4cccs4
Chemical Database Mapping
Database Reference ID
PubChem 145946003
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