barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride

C122H167BaClN18O29S3 — CID 158738923

IUPACbarium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride
SMILESC.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(OC(C)C)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5cnn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H]([NH3+])C(=O)N4C3)cc(OC(C)C)nc2c1C.Cn1ncc(C(=O)O)n1.[Ba+2].[Cl-].[H-].[H-]
InChIInChI=1S/C41H56N4O10S.C40H51N7O9S.C36H48N4O8S.C4H5N3O2.CH4.Ba.ClH.2H/c1-24(2)53-35-20-34(29-17-18-33(52-7)25(3)36(29)43-35)54-27-19-31-32(46)22-41(38(48)44-56(50,51)28-15-16-28)21-26(41)13-11-9-8-10-12-14-30(37(47)45(31)23-27)42-39(49)55-40(4,5)6;1-23(2)55-35-18-34(28-15-16-33(54-5)24(3)36(28)43-35)56-26-17-31-32(48)20-40(39(51)45-57(52,53)27-13-14-27)19-25(40)11-9-7-6-8-10-12-29(38(50)47(31)22-26)42-37(49)30-21-41-46(4)44-30;1-21(2)47-32-17-31(26-14-15-30(46-4)22(3)33(26)38-32)48-24-16-28-29(41)19-36(35(43)39-49(44,45)25-12-13-25)18-23(36)10-8-6-5-7-9-11-27(37)34(42)40(28)20-24;1-7-5-2-3(6-7)4(8)9;;;;;/h11,13,17-18,20,24,26-28,30-31H,8-10,12,14-16,19,21-23H2,1-7H3,(H,42,49)(H,44,48);9,11,15-16,18,21,23,25-27,29,31H,6-8,10,12-14,17,19-20,22H2,1-5H3,(H,42,49)(H,45,51);8,10,14-15,17,21,23-25,27-28H,5-7,9,11-13,16,18-20,37H2,1-4H3,(H,39,43);2H,1H3,(H,8,9);1H4;;1H;;/q;;;;;+2;;2*-1/b13-11-;11-9-;10-8-;;;;;;/t26-,27-,30+,31+,41-;25-,26-,29+,31+,40-;23-,24-,27+,28+,36-;;;;;;/m111....../s1
InChIKeyPEQYYHASBGKUBY-UKRAHESWSA-N
MW2618.76 g/mol
LogP9.77
Rot. Bonds28

About barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride

barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride (PubChem CID 158738923) has the molecular formula C122H167BaClN18O29S3 and a molecular weight of 2618.76 g/mol. Its IUPAC name is barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride.

Molecular Properties

Compound Namebarium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride
PubChem CID158738923
Molecular FormulaC122H167BaClN18O29S3
Molecular Weight2618.76 g/mol
Exact Mass2617.00
IUPAC Namebarium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride
SMILESC.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(OC(C)C)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5cnn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H]([NH3+])C(=O)N4C3)cc(OC(C)C)nc2c1C.Cn1ncc(C(=O)O)n1.[Ba+2].[Cl-].[H-].[H-]
InChIInChI=1S/C41H56N4O10S.C40H51N7O9S.C36H48N4O8S.C4H5N3O2.CH4.Ba.ClH.2H/c1-24(2)53-35-20-34(29-17-18-33(52-7)25(3)36(29)43-35)54-27-19-31-32(46)22-41(38(48)44-56(50,51)28-15-16-28)21-26(41)13-11-9-8-10-12-14-30(37(47)45(31)23-27)42-39(49)55-40(4,5)6;1-23(2)55-35-18-34(28-15-16-33(54-5)24(3)36(28)43-35)56-26-17-31-32(48)20-40(39(51)45-57(52,53)27-13-14-27)19-25(40)11-9-7-6-8-10-12-29(38(50)47(31)22-26)42-37(49)30-21-41-46(4)44-30;1-21(2)47-32-17-31(26-14-15-30(46-4)22(3)33(26)38-32)48-24-16-28-29(41)19-36(35(43)39-49(44,45)25-12-13-25)18-23(36)10-8-6-5-7-9-11-27(37)34(42)40(28)20-24;1-7-5-2-3(6-7)4(8)9;;;;;/h11,13,17-18,20,24,26-28,30-31H,8-10,12,14-16,19,21-23H2,1-7H3,(H,42,49)(H,44,48);9,11,15-16,18,21,23,25-27,29,31H,6-8,10,12-14,17,19-20,22H2,1-5H3,(H,42,49)(H,45,51);8,10,14-15,17,21,23-25,27-28H,5-7,9,11-13,16,18-20,37H2,1-4H3,(H,39,43);2H,1H3,(H,8,9);1H4;;1H;;/q;;;;;+2;;2*-1/b13-11-;11-9-;10-8-;;;;;;/t26-,27-,30+,31+,41-;25-,26-,29+,31+,40-;23-,24-,27+,28+,36-;;;;;;/m111....../s1
InChIKeyPEQYYHASBGKUBY-UKRAHESWSA-N
XLogP9.77
TPSA617.39 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds28
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002618.76
LogP ≤ 59.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58530188
(1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 158716112
calcium;sodium;hydride;methane;(1S,4R,6S,7Z,14S,18R)-14-[[1-(2-methoxyethyl)pyrazole-3-carbonyl]amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-(2-methoxyethyl)pyrazole-3-carboxylate;[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;chloride
CID 162035277
(1S,4R,6S,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;azetidin-1-ium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxoethylideneamino)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane;chloride
CID 158716110
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 158874600
(1S,4R,6R,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[[1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58530228
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;silver
CID 162005719
(1S,4R,6R,7Z,14S,18R)-14-(azetidine-1-carbonylamino)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58530291
(1S,4R,6S,7Z,14S,18R)-14-[(3,3-dimethylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methane
CID 158556493
calcium;hydride;methane;(1S,4R,6S,7Z,14S,18R)-14-[(3-methoxy-3-methylazetidine-1-carbonyl)amino]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;1-methoxy-1-methylcyclobutane;[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-nitroso-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;chloride;hydrochloride
CID 162272067
(1S,4R,6R,7Z,14S,18R)-18-(2-cyclopropyloxy-7-methoxy-8-methylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58530271
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 53246435

Frequently Asked Questions

What is the IUPAC name of barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride?
The IUPAC name of barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride (CID 158738923) is barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride.
What is the SMILES notation for barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride?
The canonical SMILES for barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride is C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(OC(C)C)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5cnn(C)n5)C(=O)N4C3)cc(OC(C)C)nc2c1C.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H]([NH3+])C(=O)N4C3)cc(OC(C)C)nc2c1C.Cn1ncc(C(=O)O)n1.[Ba+2].[Cl-].[H-].[H-].
What is the InChIKey of barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride?
The InChIKey is PEQYYHASBGKUBY-UKRAHESWSA-N. The full InChI is InChI=1S/C41H56N4O10S.C40H51N7O9S.C36H48N4O8S.C4H5N3O2.CH4.Ba.ClH.2H/c1-24(2)53-35-20-34(29-17-18-33(52-7)25(3)36(29)43-35)54-27-19-31-32(46)22-41(38(48)44-56(50,51)28-15-16-28)21-26(41)13-11-9-8-10-12-14-30(37(47)45(31)23-27)42-39(49)55-40(4,5)6;1-23(2)55-35-18-34(28-15-16-33(54-5)24(3)36(28)43-35)56-26-17-31-32(48)20-40(39(51)45-57(52,53)27-13-14-27)19-25(40)11-9-7-6-8-10-12-29(38(50)47(31)22-26)42-37(49)30-21-41-46(4)44-30;1-21(2)47-32-17-31(26-14-15-30(46-4)22(3)33(26)38-32)48-24-16-28-29(41)19-36(35(43)39-49(44,45)25-12-13-25)18-23(36)10-8-6-5-7-9-11-27(37)34(42)40(28)20-24;1-7-5-2-3(6-7)4(8)9;;;;;/h11,13,17-18,20,24,26-28,30-31H,8-10,12,14-16,19,21-23H2,1-7H3,(H,42,49)(H,44,48);9,11,15-16,18,21,23,25-27,29,31H,6-8,10,12-14,17,19-20,22H2,1-5H3,(H,42,49)(H,45,51);8,10,14-15,17,21,23-25,27-28H,5-7,9,11-13,16,18-20,37H2,1-4H3,(H,39,43);2H,1H3,(H,8,9);1H4;;1H;;/q;;;;;+2;;2*-1/b13-11-;11-9-;10-8-;;;;;;/t26-,27-,30+,31+,41-;25-,26-,29+,31+,40-;23-,24-,27+,28+,36-;;;;;;/m111....../s1.
What are the key properties of barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride?
barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride has a molecular weight of 2618.76 g/mol, XLogP of 9.77, 28 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(2-methyltriazole-4-carbonyl)amino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydride;methane;2-methyltriazole-4-carboxylic acid;chloride is sourced from PubChem (CID 158738923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).