About 21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide
21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide (PubChem CID 161286717) has the molecular formula C112H149N19O16S3
and a molecular weight of 2113.74 g/mol. Its IUPAC name is 21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide.
Frequently Asked Questions
What is the IUPAC name of 21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide?
The IUPAC name of 21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide (CID 161286717) is 21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide.
What is the SMILES notation for 21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide?
The canonical SMILES for 21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide is COc1ccc2c(c1)C1CN(C(=O)[C@@H]3CCCN3C)CC1(C(=O)N(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1CN(C(C)CN(C)C)CC1(C(=O)N(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1CN(Cc3cncn3C)CC1(C(=O)N(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.
What is the InChIKey of 21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide?
The InChIKey is VFUWIIZGBBGKBY-WYRFWKJESA-N. The full InChI is InChI=1S/C38H50N6O6S.C37H47N7O5S.C37H52N6O5S/c1-40(2)37(47)38-22-43(36(46)31-13-10-18-42(31)5)21-30(38)29-20-26(50-6)15-17-27(29)34-33(24-11-8-7-9-12-24)28-16-14-25(19-32(28)44(34)23-38)35(45)39-51(48,49)41(3)4;1-40(2)36(46)37-21-43(19-26-18-38-23-42(26)5)20-31(37)30-17-27(49-6)13-15-28(30)34-33(24-10-8-7-9-11-24)29-14-12-25(16-32(29)44(34)22-37)35(45)39-50(47,48)41(3)4;1-24(20-39(2)3)42-21-31-30-19-27(48-8)15-17-28(30)34-33(25-12-10-9-11-13-25)29-16-14-26(35(44)38-49(46,47)41(6)7)18-32(29)43(34)23-37(31,22-42)36(45)40(4)5/h14-17,19-20,24,30-31H,7-13,18,21-23H2,1-6H3,(H,39,45);12-18,23-24,31H,7-11,19-22H2,1-6H3,(H,39,45);14-19,24-25,31H,9-13,20-23H2,1-8H3,(H,38,44)/t30?,31-,38?;;/m0../s1.
What are the key properties of 21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide?
21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide has a molecular weight of 2113.74 g/mol, XLogP of 12.67, 24 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 21-cyclohexyl-10-[1-(dimethylamino)propan-2-yl]-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(3-methylimidazol-4-yl)methyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide;21-cyclohexyl-17-N-(dimethylsulfamoyl)-5-methoxy-12-N,12-N-dimethyl-10-[(2S)-1-methylpyrrolidine-2-carbonyl]-10,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-12,17-dicarboxamide is sourced from PubChem (CID 161286717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).