About (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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)-18-(1,3-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 161112580) has the molecular formula C159H181F3N12O24S6
and a molecular weight of 2893.65 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-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-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-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-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 161112580) is (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-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-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-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-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-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](Oc5nc6ccccc6s5)CN4C(=O)[C@@H](Cc4ccc5ccccc5c4)CCCCC/C=C\[C@@H]2C3)CC1.Cc1cc(C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nccc5ccccc45)CN3C2=O)ccc1F.Cc1cc(F)cc(C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5s4)CN3C2=O)c1.Cc1cc(F)cc(C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nccc5ccccc45)CN3C2=O)c1.
What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is UJWUOPJROMQLSL-AJNKGQQNSA-N. The full InChI is InChI=1S/C41H45N3O6S2.2C40H46FN3O6S.C38H44FN3O6S2/c1-40(19-20-40)52(48,49)43-38(47)41-24-31(41)14-6-4-2-3-5-13-30(22-27-17-18-28-11-7-8-12-29(28)21-27)37(46)44-26-32(23-34(44)35(45)25-41)50-39-42-33-15-9-10-16-36(33)51-39;1-26-18-27(21-31(41)19-26)20-29-11-6-4-3-5-7-12-30-23-40(30,38(47)43-51(48,49)39(2)15-16-39)24-35(45)34-22-32(25-44(34)37(29)46)50-36-33-13-9-8-10-28(33)14-17-42-36;1-26-20-27(14-15-33(26)41)21-29-11-6-4-3-5-7-12-30-23-40(30,38(47)43-51(48,49)39(2)17-18-39)24-35(45)34-22-31(25-44(34)37(29)46)50-36-32-13-9-8-10-28(32)16-19-42-36;1-24-16-25(19-28(39)17-24)18-26-10-6-4-3-5-7-11-27-21-38(27,35(45)41-50(46,47)37(2)14-15-37)22-32(43)31-20-29(23-42(31)34(26)44)48-36-40-30-12-8-9-13-33(30)49-36/h6-12,14-18,21,30-32,34H,2-5,13,19-20,22-26H2,1H3,(H,43,47);7-10,12-14,17-19,21,29-30,32,34H,3-6,11,15-16,20,22-25H2,1-2H3,(H,43,47);7-10,12-16,19-20,29-31,34H,3-6,11,17-18,21-25H2,1-2H3,(H,43,47);7-9,11-13,16-17,19,26-27,29,31H,3-6,10,14-15,18,20-23H2,1-2H3,(H,41,45)/b14-6-;2*12-7-;11-7-/t30-,31-,32-,34+,41-;29-,30-,32-,34+,40-;29-,30-,31-,34+,40-;26-,27-,29-,31+,38-/m1111/s1.
What are the key properties of (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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)-18-(1,3-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 2893.65 g/mol, XLogP of 26.32, 28 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(3-fluoro-5-methylphenyl)methyl]-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)-18-(1,3-benzothiazol-2-yloxy)-N-(1-methylcyclopropyl)sulfonyl-14-(naphthalen-2-ylmethyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3-fluoro-5-methylphenyl)methyl]-18-isoquinolin-1-yloxy-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-[(4-fluoro-3-methylphenyl)methyl]-18-isoquinolin-1-yloxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 161112580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).