About tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159703529) has the molecular formula C144H194N14O25S6
and a molecular weight of 2713.61 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.
Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159703529) is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)n1c(O[C@H]2CN3C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)CC(=O)[C@@H]3[C@H]2C)nc2c(-c3nc(C4CCCCC4)cs3)cccc21.CC(C)n1c(O[C@H]2CN3C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4CC4)CC(=O)[C@@H]3[C@@H]2C)nc2c(-c3nc(C4CCCCC4)cs3)cccc21.COc1ccc2c(O[C@H]3CN4C(=O)[C@@H](CC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)CC(=O)[C@@H]4[C@@H]3C)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
The InChIKey is MXXPSHFJHULKBC-MSVUYESLSA-N. The full InChI is InChI=1S/C49H67N5O8S2.C48H65N5O8S2.C47H62N4O9S2/c1-30(2)54-37-22-16-21-35(43-50-36(29-63-43)32-17-13-11-14-18-32)41(37)51-46(54)61-39-28-53-42(31(39)3)38(55)27-49(45(58)52-64(59,60)48(7)23-24-48)26-34(49)20-15-10-8-9-12-19-33(44(53)57)25-40(56)62-47(4,5)6;1-29(2)53-37-21-15-20-35(43-49-36(28-62-43)31-16-12-10-13-17-31)41(37)50-46(53)60-39-27-52-42(30(39)3)38(54)26-48(45(57)51-63(58,59)34-22-23-34)25-33(48)19-14-9-7-8-11-18-32(44(52)56)24-40(55)61-47(4,5)6;1-27(2)34-26-61-42(49-34)33-22-37(32-17-18-36(58-9)28(3)40(32)48-33)59-38-25-51-41(29(38)4)35(52)24-47(44(55)50-62(56,57)46(8)19-20-46)23-31(47)16-14-12-10-11-13-15-30(43(51)54)21-39(53)60-45(5,6)7/h15-16,20-22,29-34,39,42H,8-14,17-19,23-28H2,1-7H3,(H,52,58);14-15,19-21,28-34,39,42H,7-13,16-18,22-27H2,1-6H3,(H,51,57);14,16-18,22,26-27,29-31,38,41H,10-13,15,19-21,23-25H2,1-9H3,(H,50,55)/b20-15-;19-14-;16-14-/t31-,33+,34+,39-,42-,49+;30-,32-,33-,39+,42+,48-;29-,30-,31-,38+,41+,47-/m011/s1.
What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?
tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 2713.61 g/mol, XLogP of 26.27, 30 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-19-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19R)-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;tert-butyl 2-[(1S,4R,6S,7Z,14R,18R,19S)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-19-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159703529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).