About bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 172955163) has the molecular formula C147H150Br2N20O26
and a molecular weight of 2772.74 g/mol. Its IUPAC name is bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
Frequently Asked Questions
What is the IUPAC name of bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 172955163) is bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N([C@H](C)CO)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N([C@H](C)CO)C43)no2)cc1C#N.CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N5[C@H](C)CO[C@@]435)no2)cc1C#N.CC(C)Oc1ccc(C(=O)O)cc1C#N.C[C@@H](N)CO.C[C@@H]1CO[C@@]23c4cccc(/C(N)=N/O)c4C[C@@H]2CC(=O)N13.C[C@@H]1CO[C@@]23c4cccc(Br)c4C[C@@H]2CC(=O)N13.O=C(O)CC1Cc2c(Br)cccc2C1=O.[C-]#[N+]c1cccc2c1C[C@@H]1CC(=O)N3[C@H](C)CO[C@@]213.
What is the InChIKey of bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is AZNYTAFACKCWGX-RRJYCBDBSA-N. The full InChI is InChI=1S/C26H24N4O4.2C26H26N4O4.C15H17N3O3.C15H14N2O2.C14H14BrNO2.C11H9BrO3.C11H11NO3.C3H9NO/c1-14(2)33-22-8-7-16(9-17(22)12-27)25-28-24(29-34-25)19-5-4-6-21-20(19)10-18-11-23(31)30-15(3)13-32-26(18,21)30;2*1-14(2)33-22-8-7-16(9-18(22)12-27)26-28-25(29-34-26)20-6-4-5-19-21(20)10-17-11-23(32)30(24(17)19)15(3)13-31;1-8-7-21-15-9(6-13(19)18(8)15)5-11-10(14(16)17-20)3-2-4-12(11)15;1-9-8-19-15-10(7-14(18)17(9)15)6-11-12(15)4-3-5-13(11)16-2;1-8-7-18-14-9(6-13(17)16(8)14)5-10-11(14)3-2-4-12(10)15;12-9-3-1-2-7-8(9)4-6(11(7)15)5-10(13)14;1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12;1-3(4)2-5/h4-9,14-15,18H,10-11,13H2,1-3H3;2*4-9,14-15,17,24,31H,10-11,13H2,1-3H3;2-4,8-9,20H,5-7H2,1H3,(H2,16,17);3-5,9-10H,6-8H2,1H3;2-4,8-9H,5-7H2,1H3;1-3,6H,4-5H2,(H,13,14);3-5,7H,1-2H3,(H,13,14);3,5H,2,4H2,1H3/t15-,18-,26-;2*15-,17-,24?;8-,9-,15-;9-,10-,15-;8-,9-,14-;;;3-/m111111..1/s1.
What are the key properties of bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 2772.74 g/mol, XLogP of 20.86, 23 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[3-[(3aR)-1-[(2R)-1-hydroxypropan-2-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile);(2R)-2-aminopropan-1-ol;(1R,9R,13R)-6-bromo-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;2-(7-bromo-3-oxo-1,2-dihydroinden-2-yl)acetic acid;3-cyano-4-propan-2-yloxybenzoic acid;(1R,9R,13R)-N'-hydroxy-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-triene-6-carboximidamide;(1R,9R,13R)-6-isocyano-13-methyl-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5-trien-11-one;5-[3-[(1R,9R,13R)-13-methyl-11-oxo-15-oxa-12-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6-trien-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 172955163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).