About (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 159548465) has the molecular formula C158H181ClN12O25S6
and a molecular weight of 2876.10 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
Frequently Asked Questions
What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 159548465) is (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccc(Cl)cc6s5)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@@H]2C3)CC1.CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nc6ccccc6o5)CN4C(=O)[C@@H](Cc4ccccc4)CCCCC/C=C\[C@@H]2C3)CC1.Cc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](Cc5ccccc5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.Cc1ccc2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](Cc5ccccc5)C(=O)N4C3)sc2c1.
What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is MFBZQHDLOUBBQN-JTSDUPNSSA-N. The full InChI is InChI=1S/C46H51N3O6S.C38H45N3O6S2.C37H42ClN3O6S2.C37H43N3O7S/c1-31-20-21-37-39(24-31)47-38(33-16-11-7-12-17-33)27-42(37)55-36-26-40-41(50)29-46(44(52)48-56(53,54)45(2)22-23-45)28-35(46)19-13-5-3-4-10-18-34(43(51)49(40)30-36)25-32-14-8-6-9-15-32;1-25-15-16-30-33(19-25)48-36(39-30)47-29-21-31-32(42)23-38(35(44)40-49(45,46)37(2)17-18-37)22-28(38)14-10-5-3-4-9-13-27(34(43)41(31)24-29)20-26-11-7-6-8-12-26;1-36(16-17-36)49(45,46)40-34(44)37-21-26(37)13-9-4-2-3-8-12-25(18-24-10-6-5-7-11-24)33(43)41-23-28(20-30(41)31(42)22-37)47-35-39-29-15-14-27(38)19-32(29)48-35;1-36(18-19-36)48(44,45)39-34(43)37-22-27(37)15-9-4-2-3-8-14-26(20-25-12-6-5-7-13-25)33(42)40-24-28(21-30(40)31(41)23-37)46-35-38-29-16-10-11-17-32(29)47-35/h6-9,11-17,19-21,24,27,34-36,40H,3-5,10,18,22-23,25-26,28-30H2,1-2H3,(H,48,52);6-8,10-12,14-16,19,27-29,31H,3-5,9,13,17-18,20-24H2,1-2H3,(H,40,44);5-7,9-11,13-15,19,25-26,28,30H,2-4,8,12,16-18,20-23H2,1H3,(H,40,44);5-7,9-13,15-17,26-28,30H,2-4,8,14,18-24H2,1H3,(H,39,43)/b19-13-;14-10-;13-9-;15-9-/t34-,35-,36-,40+,46-;27-,28-,29-,31+,38-;25-,26-,28-,30+,37-;26-,27-,28-,30+,37-/m1111/s1.
What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 2876.10 g/mol, XLogP of 26.36, 29 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-[(6-methyl-1,3-benzothiazol-2-yl)oxy]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 159548465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).