(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C165H196F5N17O25S5 — CID 161321931

IUPAC(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCCn1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](Cc4ccccc4)C(=O)N3C2)nc2ccncc21.COc1ccc2c(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(-c3nccs3)nc2c1C.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](Oc4nc5ccccc5n4C4CCCC4)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](Oc4nc5ccccc5n4CC(F)(F)F)CN3C2=O)c1
InChIInChI=1S/C44H50N4O7S2.C43H53FN4O6S.C40H46F4N4O6S.C38H47N5O6S/c1-28-37(54-3)17-16-33-38(24-34(46-39(28)33)40-45-20-21-56-40)55-32-23-35-36(49)26-44(42(51)47-57(52,53)43(2)18-19-43)25-31(44)15-11-6-4-5-10-14-30(41(50)48(35)27-32)22-29-12-8-7-9-13-29;1-28-20-29(23-32(44)21-28)22-30-12-6-4-3-5-7-13-31-25-43(31,40(51)46-55(52,53)42(2)18-19-42)26-38(49)37-24-34(27-47(37)39(30)50)54-41-45-35-16-10-11-17-36(35)48(41)33-14-8-9-15-33;1-25-16-26(19-29(41)17-25)18-27-10-6-4-3-5-7-11-28-21-39(28,36(51)46-55(52,53)38(2)14-15-38)22-34(49)33-20-30(23-47(33)35(27)50)54-37-45-31-12-8-9-13-32(31)48(37)24-40(42,43)44;1-3-42-32-24-39-19-16-30(32)40-36(42)49-29-21-31-33(44)23-38(35(46)41-50(47,48)37(2)17-18-37)22-28(38)15-11-6-4-5-10-14-27(34(45)43(31)25-29)20-26-12-8-7-9-13-26/h7-9,11-13,15-17,20-21,24,30-32,35H,4-6,10,14,18-19,22-23,25-27H2,1-3H3,(H,47,51);7,10-11,13,16-17,20-21,23,30-31,33-34,37H,3-6,8-9,12,14-15,18-19,22,24-27H2,1-2H3,(H,46,51);7-9,11-13,16-17,19,27-28,30,33H,3-6,10,14-15,18,20-24H2,1-2H3,(H,46,51);7-9,11-13,15-16,19,24,27-29,31H,3-6,10,14,17-18,20-23,25H2,1-2H3,(H,41,46)/b15-11-;13-7-;11-7-;15-11-/t30-,31-,32-,35+,44-;30-,31-,34-,37+,43-;27-,28-,30-,33+,39-;27-,28-,29-,31+,38-/m1111/s1
InChIKeyVKGJTGSYBAVLQV-HCLNYVQMSA-N
MW3072.80 g/mol
LogP26.54
Rot. Bonds33

About (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 161321931) has the molecular formula C165H196F5N17O25S5 and a molecular weight of 3072.80 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID161321931
Molecular FormulaC165H196F5N17O25S5
Molecular Weight3072.80 g/mol
Exact Mass3070.31
IUPAC Name(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCCn1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](Cc4ccccc4)C(=O)N3C2)nc2ccncc21.COc1ccc2c(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(-c3nccs3)nc2c1C.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](Oc4nc5ccccc5n4C4CCCC4)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](Oc4nc5ccccc5n4CC(F)(F)F)CN3C2=O)c1
InChIInChI=1S/C44H50N4O7S2.C43H53FN4O6S.C40H46F4N4O6S.C38H47N5O6S/c1-28-37(54-3)17-16-33-38(24-34(46-39(28)33)40-45-20-21-56-40)55-32-23-35-36(49)26-44(42(51)47-57(52,53)43(2)18-19-43)25-31(44)15-11-6-4-5-10-14-30(41(50)48(35)27-32)22-29-12-8-7-9-13-29;1-28-20-29(23-32(44)21-28)22-30-12-6-4-3-5-7-13-31-25-43(31,40(51)46-55(52,53)42(2)18-19-42)26-38(49)37-24-34(27-47(37)39(30)50)54-41-45-35-16-10-11-17-36(35)48(41)33-14-8-9-15-33;1-25-16-26(19-29(41)17-25)18-27-10-6-4-3-5-7-11-28-21-39(28,36(51)46-55(52,53)38(2)14-15-38)22-34(49)33-20-30(23-47(33)35(27)50)54-37-45-31-12-8-9-13-32(31)48(37)24-40(42,43)44;1-3-42-32-24-39-19-16-30(32)40-36(42)49-29-21-31-33(44)23-38(35(46)41-50(47,48)37(2)17-18-37)22-28(38)15-11-6-4-5-10-14-27(34(45)43(31)25-29)20-26-12-8-7-9-13-26/h7-9,11-13,15-17,20-21,24,30-32,35H,4-6,10,14,18-19,22-23,25-27H2,1-3H3,(H,47,51);7,10-11,13,16-17,20-21,23,30-31,33-34,37H,3-6,8-9,12,14-15,18-19,22,24-27H2,1-2H3,(H,46,51);7-9,11-13,16-17,19,27-28,30,33H,3-6,10,14-15,18,20-24H2,1-2H3,(H,46,51);7-9,11-13,15-16,19,24,27-29,31H,3-6,10,14,17-18,20-23,25H2,1-2H3,(H,41,46)/b15-11-;13-7-;11-7-;15-11-/t30-,31-,32-,35+,44-;30-,31-,34-,37+,43-;27-,28-,30-,33+,39-;27-,28-,29-,31+,38-/m1111/s1
InChIKeyVKGJTGSYBAVLQV-HCLNYVQMSA-N
XLogP26.54
TPSA540.76 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds33
Heavy Atoms217
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003072.80
LogP ≤ 526.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 161321931) is (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCn1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](Cc4ccccc4)C(=O)N3C2)nc2ccncc21.COc1ccc2c(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(-c3nccs3)nc2c1C.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](Oc4nc5ccccc5n4C4CCCC4)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](Oc4nc5ccccc5n4CC(F)(F)F)CN3C2=O)c1.
What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is VKGJTGSYBAVLQV-HCLNYVQMSA-N. The full InChI is InChI=1S/C44H50N4O7S2.C43H53FN4O6S.C40H46F4N4O6S.C38H47N5O6S/c1-28-37(54-3)17-16-33-38(24-34(46-39(28)33)40-45-20-21-56-40)55-32-23-35-36(49)26-44(42(51)47-57(52,53)43(2)18-19-43)25-31(44)15-11-6-4-5-10-14-30(41(50)48(35)27-32)22-29-12-8-7-9-13-29;1-28-20-29(23-32(44)21-28)22-30-12-6-4-3-5-7-13-31-25-43(31,40(51)46-55(52,53)42(2)18-19-42)26-38(49)37-24-34(27-47(37)39(30)50)54-41-45-35-16-10-11-17-36(35)48(41)33-14-8-9-15-33;1-25-16-26(19-29(41)17-25)18-27-10-6-4-3-5-7-11-28-21-39(28,36(51)46-55(52,53)38(2)14-15-38)22-34(49)33-20-30(23-47(33)35(27)50)54-37-45-31-12-8-9-13-32(31)48(37)24-40(42,43)44;1-3-42-32-24-39-19-16-30(32)40-36(42)49-29-21-31-33(44)23-38(35(46)41-50(47,48)37(2)17-18-37)22-28(38)15-11-6-4-5-10-14-27(34(45)43(31)25-29)20-26-12-8-7-9-13-26/h7-9,11-13,15-17,20-21,24,30-32,35H,4-6,10,14,18-19,22-23,25-27H2,1-3H3,(H,47,51);7,10-11,13,16-17,20-21,23,30-31,33-34,37H,3-6,8-9,12,14-15,18-19,22,24-27H2,1-2H3,(H,46,51);7-9,11-13,16-17,19,27-28,30,33H,3-6,10,14-15,18,20-24H2,1-2H3,(H,46,51);7-9,11-13,15-16,19,24,27-29,31H,3-6,10,14,17-18,20-23,25H2,1-2H3,(H,41,46)/b15-11-;13-7-;11-7-;15-11-/t30-,31-,32-,35+,44-;30-,31-,34-,37+,43-;27-,28-,30-,33+,39-;27-,28-,29-,31+,38-/m1111/s1.
What are the key properties of (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 3072.80 g/mol, XLogP of 26.54, 33 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14R,18R)-14-benzyl-18-(3-ethylimidazo[4,5-c]pyridin-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-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-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)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-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)-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 161321931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).