(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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

C164H192Cl2F4N16O25S5 — CID 161302397

IUPAC(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nccc6ccccc56)CN4C(=O)[C@@H](Nc4ccc(F)c(F)c4)CCCCC/C=C\[C@@H]2C3)CC1.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](Cc4cc(C)cc(F)c4)C(=O)N3C2)nc2ccccc21.CCn1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](Cc4cc(C)cc(F)c4)C(=O)N3C2)nc2ccccc21.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](Cc5cc(Cl)cc(Cl)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C47H54Cl2N4O7S2.C40H49FN4O6S.C39H47FN4O6S.C38H42F2N4O6S/c1-27(2)37-26-61-43(51-37)36-22-41(35-13-14-40(59-5)28(3)42(35)50-36)60-34-21-38-39(54)24-47(45(56)52-62(57,58)46(4)15-16-46)23-31(47)12-10-8-6-7-9-11-30(44(55)53(38)25-34)17-29-18-32(48)20-33(49)19-29;1-4-44-33-15-11-10-14-32(33)42-38(44)51-31-22-34-35(46)24-40(37(48)43-52(49,50)39(3)16-17-39)23-29(40)13-9-7-5-6-8-12-28(36(47)45(34)25-31)20-27-18-26(2)19-30(41)21-27;1-3-43-33-14-10-9-13-32(33)41-38(43)50-30-21-34-35(45)23-39(37(47)42-51(48,49)31-15-16-31)22-28(39)12-8-6-4-5-7-11-27(36(46)44(34)24-30)19-26-17-25(2)18-29(40)20-26;1-37(16-17-37)51(48,49)43-36(47)38-21-25(38)10-5-3-2-4-6-12-31(42-26-13-14-29(39)30(40)19-26)35(46)44-23-27(20-32(44)33(45)22-38)50-34-28-11-8-7-9-24(28)15-18-41-34/h10,12-14,18-20,22,26-27,30-31,34,38H,6-9,11,15-17,21,23-25H2,1-5H3,(H,52,56);9-11,13-15,18-19,21,28-29,31,34H,4-8,12,16-17,20,22-25H2,1-3H3,(H,43,48);8-10,12-14,17-18,20,27-28,30-31,34H,3-7,11,15-16,19,21-24H2,1-2H3,(H,42,47);5,7-11,13-15,18-19,25,27,31-32,42H,2-4,6,12,16-17,20-23H2,1H3,(H,43,47)/b12-10-;13-9-;12-8-;10-5-/t30-,31-,34-,38+,47-;28-,29-,31-,34+,40-;27-,28-,30-,34+,39-;25-,27-,31+,32+,38-/m1111/s1
InChIKeyVHUHPVXTBASLAG-ITMZKQLSSA-N
MW3094.66 g/mol
LogP27.62
Rot. Bonds33

About (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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 (PubChem CID 161302397) has the molecular formula C164H192Cl2F4N16O25S5 and a molecular weight of 3094.66 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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
PubChem CID161302397
Molecular FormulaC164H192Cl2F4N16O25S5
Molecular Weight3094.66 g/mol
Exact Mass3091.22
IUPAC Name(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nccc6ccccc56)CN4C(=O)[C@@H](Nc4ccc(F)c(F)c4)CCCCC/C=C\[C@@H]2C3)CC1.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](Cc4cc(C)cc(F)c4)C(=O)N3C2)nc2ccccc21.CCn1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](Cc4cc(C)cc(F)c4)C(=O)N3C2)nc2ccccc21.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](Cc5cc(Cl)cc(Cl)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIInChI=1S/C47H54Cl2N4O7S2.C40H49FN4O6S.C39H47FN4O6S.C38H42F2N4O6S/c1-27(2)37-26-61-43(51-37)36-22-41(35-13-14-40(59-5)28(3)42(35)50-36)60-34-21-38-39(54)24-47(45(56)52-62(57,58)46(4)15-16-46)23-31(47)12-10-8-6-7-9-11-30(44(55)53(38)25-34)17-29-18-32(48)20-33(49)19-29;1-4-44-33-15-11-10-14-32(33)42-38(44)51-31-22-34-35(46)24-40(37(48)43-52(49,50)39(3)16-17-39)23-29(40)13-9-7-5-6-8-12-28(36(47)45(34)25-31)20-27-18-26(2)19-30(41)21-27;1-3-43-33-14-10-9-13-32(33)41-38(43)50-30-21-34-35(45)23-39(37(47)42-51(48,49)31-15-16-31)22-28(39)12-8-6-4-5-7-11-27(36(46)44(34)24-30)19-26-17-25(2)18-29(40)20-26;1-37(16-17-37)51(48,49)43-36(47)38-21-25(38)10-5-3-2-4-6-12-31(42-26-13-14-29(39)30(40)19-26)35(46)44-23-27(20-32(44)33(45)22-38)50-34-28-11-8-7-9-24(28)15-18-41-34/h10,12-14,18-20,22,26-27,30-31,34,38H,6-9,11,15-17,21,23-25H2,1-5H3,(H,52,56);9-11,13-15,18-19,21,28-29,31,34H,4-8,12,16-17,20,22-25H2,1-3H3,(H,43,48);8-10,12-14,17-18,20,27-28,30-31,34H,3-7,11,15-16,19,21-24H2,1-2H3,(H,42,47);5,7-11,13-15,18-19,25,27,31-32,42H,2-4,6,12,16-17,20-23H2,1H3,(H,43,47)/b12-10-;13-9-;12-8-;10-5-/t30-,31-,34-,38+,47-;28-,29-,31-,34+,40-;27-,28-,30-,34+,39-;25-,27-,31+,32+,38-/m1111/s1
InChIKeyVHUHPVXTBASLAG-ITMZKQLSSA-N
XLogP27.62
TPSA534.97 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds33
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003094.66
LogP ≤ 527.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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?
The IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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 (CID 161302397) is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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.
What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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?
The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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 is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nccc6ccccc56)CN4C(=O)[C@@H](Nc4ccc(F)c(F)c4)CCCCC/C=C\[C@@H]2C3)CC1.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](Cc4cc(C)cc(F)c4)C(=O)N3C2)nc2ccccc21.CCn1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](Cc4cc(C)cc(F)c4)C(=O)N3C2)nc2ccccc21.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](Cc5cc(Cl)cc(Cl)c5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.
What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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?
The InChIKey is VHUHPVXTBASLAG-ITMZKQLSSA-N. The full InChI is InChI=1S/C47H54Cl2N4O7S2.C40H49FN4O6S.C39H47FN4O6S.C38H42F2N4O6S/c1-27(2)37-26-61-43(51-37)36-22-41(35-13-14-40(59-5)28(3)42(35)50-36)60-34-21-38-39(54)24-47(45(56)52-62(57,58)46(4)15-16-46)23-31(47)12-10-8-6-7-9-11-30(44(55)53(38)25-34)17-29-18-32(48)20-33(49)19-29;1-4-44-33-15-11-10-14-32(33)42-38(44)51-31-22-34-35(46)24-40(37(48)43-52(49,50)39(3)16-17-39)23-29(40)13-9-7-5-6-8-12-28(36(47)45(34)25-31)20-27-18-26(2)19-30(41)21-27;1-3-43-33-14-10-9-13-32(33)41-38(43)50-30-21-34-35(45)23-39(37(47)42-51(48,49)31-15-16-31)22-28(39)12-8-6-4-5-7-11-27(36(46)44(34)24-30)19-26-17-25(2)18-29(40)20-26;1-37(16-17-37)51(48,49)43-36(47)38-21-25(38)10-5-3-2-4-6-12-31(42-26-13-14-29(39)30(40)19-26)35(46)44-23-27(20-32(44)33(45)22-38)50-34-28-11-8-7-9-24(28)15-18-41-34/h10,12-14,18-20,22,26-27,30-31,34,38H,6-9,11,15-17,21,23-25H2,1-5H3,(H,52,56);9-11,13-15,18-19,21,28-29,31,34H,4-8,12,16-17,20,22-25H2,1-3H3,(H,43,48);8-10,12-14,17-18,20,27-28,30-31,34H,3-7,11,15-16,19,21-24H2,1-2H3,(H,42,47);5,7-11,13-15,18-19,25,27,31-32,42H,2-4,6,12,16-17,20-23H2,1H3,(H,43,47)/b12-10-;13-9-;12-8-;10-5-/t30-,31-,34-,38+,47-;28-,29-,31-,34+,40-;27-,28-,30-,34+,39-;25-,27-,31+,32+,38-/m1111/s1.
What are the key properties of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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 has a molecular weight of 3094.66 g/mol, XLogP of 27.62, 33 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-18-(1-ethylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14R,18R)-14-[(3,5-dichlorophenyl)methyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-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,14S,18R)-14-(3,4-difluoroanilino)-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-ethylbenzimidazol-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 is sourced from PubChem (CID 161302397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).