(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen

C225H304BrF3N46O25S7 — CID 167533963

IUPAC(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen
SMILESCC.CC.CC(=O)CCc1cccc([C@H]2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)n1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(Br)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(C#N)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(C(N)=O)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CN)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CNCC(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CCCC.COC(=O)CCc1cccc([C@H]2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C33H42N6O5S.C33H42N6O4S.C32H40F3N7O3S.C30H37N7O4S.C30H39N7O3S.C30H35N7O3S.C29H35BrN6O3S.C4H10.2C2H6.6H2/c1-32(2,3)26-17-15-23-30(36-26)39-20-21(19-33(39,4)5)13-16-25(24-10-7-9-22(34-24)14-18-29(40)44-6)35-27-11-8-12-28(37-27)45(42,43)38-31(23)41;1-21(40)13-15-23-9-7-10-25(34-23)26-17-14-22-19-33(5,6)39(20-22)30-24(16-18-27(36-30)32(2,3)4)31(41)38-44(42,43)29-12-8-11-28(35-26)37-29;1-30(2,3)25-15-13-22-28(39-25)42-18-20(16-31(42,4)5)12-14-24(23-9-6-8-21(37-23)17-36-19-32(33,34)35)38-26-10-7-11-27(40-26)46(44,45)41-29(22)43;1-29(2,3)23-15-13-19-27(34-23)37-17-18(16-30(37,4)5)12-14-21(20-8-6-9-22(32-20)26(31)38)33-24-10-7-11-25(35-24)42(40,41)36-28(19)39;2*1-29(2,3)24-15-13-21-27(34-24)37-18-19(16-30(37,4)5)12-14-23(22-9-6-8-20(17-31)32-22)33-25-10-7-11-26(35-25)41(39,40)36-28(21)38;1-28(2,3)22-15-13-19-26(33-22)36-17-18(16-29(36,4)5)12-14-21(20-8-6-9-23(30)31-20)32-24-10-7-11-25(34-24)40(38,39)35-27(19)37;1-3-4-2;2*1-2;;;;;;/h7-12,15,17,21,25H,13-14,16,18-20H2,1-6H3,(H,35,37)(H,38,41);7-12,16,18,22,26H,13-15,17,19-20H2,1-6H3,(H,35,37)(H,38,41);6-11,13,15,20,24,36H,12,14,16-19H2,1-5H3,(H,38,40)(H,41,43);6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H2,31,38)(H,33,35)(H,36,39);6-11,13,15,19,23H,12,14,16-18,31H2,1-5H3,(H,33,35)(H,36,38);6-11,13,15,19,23H,12,14,16,18H2,1-5H3,(H,33,35)(H,36,38);6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H,32,34)(H,35,37);3-4H2,1-2H3;2*1-2H3;6*1H/t21-,25+;22-,26+;20-,24+;18-,21+;2*19-,23+;18-,21+;;;;;;;;;/m0000000........./s1
InChIKeyAIIKSVAPBIKLKL-PMARHZEZSA-N
MW4414.57 g/mol
LogP39.68
Rot. Bonds19

About (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen

(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen (PubChem CID 167533963) has the molecular formula C225H304BrF3N46O25S7 and a molecular weight of 4414.57 g/mol. Its IUPAC name is (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen.

Molecular Properties

Compound Name(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen
PubChem CID167533963
Molecular FormulaC225H304BrF3N46O25S7
Molecular Weight4414.57 g/mol
Exact Mass4410.11
IUPAC Name(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen
SMILESCC.CC.CC(=O)CCc1cccc([C@H]2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)n1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(Br)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(C#N)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(C(N)=O)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CN)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CNCC(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CCCC.COC(=O)CCc1cccc([C@H]2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C33H42N6O5S.C33H42N6O4S.C32H40F3N7O3S.C30H37N7O4S.C30H39N7O3S.C30H35N7O3S.C29H35BrN6O3S.C4H10.2C2H6.6H2/c1-32(2,3)26-17-15-23-30(36-26)39-20-21(19-33(39,4)5)13-16-25(24-10-7-9-22(34-24)14-18-29(40)44-6)35-27-11-8-12-28(37-27)45(42,43)38-31(23)41;1-21(40)13-15-23-9-7-10-25(34-23)26-17-14-22-19-33(5,6)39(20-22)30-24(16-18-27(36-30)32(2,3)4)31(41)38-44(42,43)29-12-8-11-28(35-26)37-29;1-30(2,3)25-15-13-22-28(39-25)42-18-20(16-31(42,4)5)12-14-24(23-9-6-8-21(37-23)17-36-19-32(33,34)35)38-26-10-7-11-27(40-26)46(44,45)41-29(22)43;1-29(2,3)23-15-13-19-27(34-23)37-17-18(16-30(37,4)5)12-14-21(20-8-6-9-22(32-20)26(31)38)33-24-10-7-11-25(35-24)42(40,41)36-28(19)39;2*1-29(2,3)24-15-13-21-27(34-24)37-18-19(16-30(37,4)5)12-14-23(22-9-6-8-20(17-31)32-22)33-25-10-7-11-26(35-25)41(39,40)36-28(21)38;1-28(2,3)22-15-13-19-26(33-22)36-17-18(16-29(36,4)5)12-14-21(20-8-6-9-23(30)31-20)32-24-10-7-11-25(34-24)40(38,39)35-27(19)37;1-3-4-2;2*1-2;;;;;;/h7-12,15,17,21,25H,13-14,16,18-20H2,1-6H3,(H,35,37)(H,38,41);7-12,16,18,22,26H,13-15,17,19-20H2,1-6H3,(H,35,37)(H,38,41);6-11,13,15,20,24,36H,12,14,16-19H2,1-5H3,(H,38,40)(H,41,43);6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H2,31,38)(H,33,35)(H,36,39);6-11,13,15,19,23H,12,14,16-18,31H2,1-5H3,(H,33,35)(H,36,38);6-11,13,15,19,23H,12,14,16,18H2,1-5H3,(H,33,35)(H,36,38);6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H,32,34)(H,35,37);3-4H2,1-2H3;2*1-2H3;6*1H/t21-,25+;22-,26+;20-,24+;18-,21+;2*19-,23+;18-,21+;;;;;;;;;/m0000000........./s1
InChIKeyAIIKSVAPBIKLKL-PMARHZEZSA-N
XLogP39.68
TPSA968.56 Ų
H-Bond Donors17
H-Bond Acceptors63
Rotatable Bonds19
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004414.57
LogP ≤ 539.68
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1063

Analyze (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen?
The IUPAC name of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen (CID 167533963) is (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen.
What is the SMILES notation for (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen?
The canonical SMILES for (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen is CC.CC.CC(=O)CCc1cccc([C@H]2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)n1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(Br)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(C#N)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(C(N)=O)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CN)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CNCC(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CCCC.COC(=O)CCc1cccc([C@H]2CC[C@@H]3CN(c4nc(C(C)(C)C)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen?
The InChIKey is AIIKSVAPBIKLKL-PMARHZEZSA-N. The full InChI is InChI=1S/C33H42N6O5S.C33H42N6O4S.C32H40F3N7O3S.C30H37N7O4S.C30H39N7O3S.C30H35N7O3S.C29H35BrN6O3S.C4H10.2C2H6.6H2/c1-32(2,3)26-17-15-23-30(36-26)39-20-21(19-33(39,4)5)13-16-25(24-10-7-9-22(34-24)14-18-29(40)44-6)35-27-11-8-12-28(37-27)45(42,43)38-31(23)41;1-21(40)13-15-23-9-7-10-25(34-23)26-17-14-22-19-33(5,6)39(20-22)30-24(16-18-27(36-30)32(2,3)4)31(41)38-44(42,43)29-12-8-11-28(35-26)37-29;1-30(2,3)25-15-13-22-28(39-25)42-18-20(16-31(42,4)5)12-14-24(23-9-6-8-21(37-23)17-36-19-32(33,34)35)38-26-10-7-11-27(40-26)46(44,45)41-29(22)43;1-29(2,3)23-15-13-19-27(34-23)37-17-18(16-30(37,4)5)12-14-21(20-8-6-9-22(32-20)26(31)38)33-24-10-7-11-25(35-24)42(40,41)36-28(19)39;2*1-29(2,3)24-15-13-21-27(34-24)37-18-19(16-30(37,4)5)12-14-23(22-9-6-8-20(17-31)32-22)33-25-10-7-11-26(35-25)41(39,40)36-28(21)38;1-28(2,3)22-15-13-19-26(33-22)36-17-18(16-29(36,4)5)12-14-21(20-8-6-9-23(30)31-20)32-24-10-7-11-25(34-24)40(38,39)35-27(19)37;1-3-4-2;2*1-2;;;;;;/h7-12,15,17,21,25H,13-14,16,18-20H2,1-6H3,(H,35,37)(H,38,41);7-12,16,18,22,26H,13-15,17,19-20H2,1-6H3,(H,35,37)(H,38,41);6-11,13,15,20,24,36H,12,14,16-19H2,1-5H3,(H,38,40)(H,41,43);6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H2,31,38)(H,33,35)(H,36,39);6-11,13,15,19,23H,12,14,16-18,31H2,1-5H3,(H,33,35)(H,36,38);6-11,13,15,19,23H,12,14,16,18H2,1-5H3,(H,33,35)(H,36,38);6-11,13,15,18,21H,12,14,16-17H2,1-5H3,(H,32,34)(H,35,37);3-4H2,1-2H3;2*1-2H3;6*1H/t21-,25+;22-,26+;20-,24+;18-,21+;2*19-,23+;18-,21+;;;;;;;;;/m0000000........./s1.
What are the key properties of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen?
(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen has a molecular weight of 4414.57 g/mol, XLogP of 39.68, 19 rotatable bonds, 17 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(6-bromo-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;butane;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-(3-oxobutyl)-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carbonitrile;6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]pyridine-2-carboxamide;ethane;methyl 3-[6-[(14S,17R)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]-2-pyridinyl]propanoate;molecular hydrogen is sourced from PubChem (CID 167533963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).