calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane

C226H291CaN35O30S2 — CID 157482377

IUPACcalcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane
SMILESC.C.C.C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(C(=O)OC4C(C)CC(C)CC4C)c4nc(-c5ccc(OC)c(NC(=O)CCC(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(C(=O)OC4C(C)CC(C)CC4C)c4nc(-c5ccc(OC)c(NC(=O)CCC(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(C(=O)OC4C(C)CC(C)CC4C)c4nc(-c5ccc(OC)c(NCOC(C)CCC(C)C(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(S(=O)(=O)c4c(C)cc(C)cc4C)c4nc(-c5ccc(OC)c(NC(=O)CC(C)C(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(S(=O)(=O)c4ccc(C)cc4)c4nc(-c5ccc(OC)c(NC(=O)CC(C)C(=O)O)c5)nn43)cc2C(C)CC1(C)C.[Ca+2].[H-].[H-]
InChIInChI=1S/C48H65N7O6.C44H51N7O6S.2C44H55N7O6.C42H47N7O6S.4CH4.Ca.2H/c1-12-13-18-54-39-21-29(4)37(23-35(39)32(7)24-48(54,9)10)51-44-36(25-49)41(47(58)61-42-30(5)19-27(2)20-31(42)6)45-52-43(53-55(44)45)34-16-17-40(59-11)38(22-34)50-26-60-33(8)15-14-28(3)46(56)57;1-11-12-15-50-35-18-25(3)33(21-31(35)29(7)22-44(50,8)9)47-41-32(23-45)39(58(55,56)38-26(4)16-24(2)17-27(38)5)42-48-40(49-51(41)42)30-13-14-36(57-10)34(20-30)46-37(52)19-28(6)43(53)54;2*1-10-11-16-50-34-19-25(3)32(21-30(34)28(6)22-44(50,7)8)47-41-31(23-45)38(43(55)57-39-26(4)17-24(2)18-27(39)5)42-48-40(49-51(41)42)29-12-13-35(56-9)33(20-29)46-36(52)14-15-37(53)54;1-9-10-17-48-34-18-25(3)32(21-30(34)27(5)22-42(48,6)7)45-39-31(23-43)37(56(53,54)29-14-11-24(2)12-15-29)40-46-38(47-49(39)40)28-13-16-35(55-8)33(20-28)44-36(50)19-26(4)41(51)52;;;;;;;/h16-17,21-23,27-28,30-33,42,50H,12-15,18-20,24,26H2,1-11H3,(H,56,57);13-14,16-18,20-21,28-29H,11-12,15,19,22H2,1-10H3,(H,46,52)(H,53,54);2*12-13,19-21,24,26-28,39H,10-11,14-18,22H2,1-9H3,(H,46,52)(H,53,54);11-16,18,20-21,26-27H,9-10,17,19,22H2,1-8H3,(H,44,50)(H,51,52);4*1H4;;;/q;;;;;;;;;+2;2*-1/b51-44+;3*47-41+;45-39+;;;;;;;
InChIKeyFVLVLIYCSNNREH-CWAQJABKSA-N
MW4082.24 g/mol
LogP45.42
Rot. Bonds64

About calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane

calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane (PubChem CID 157482377) has the molecular formula C226H291CaN35O30S2 and a molecular weight of 4082.24 g/mol. Its IUPAC name is calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane.

Molecular Properties

Compound Namecalcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane
PubChem CID157482377
Molecular FormulaC226H291CaN35O30S2
Molecular Weight4082.24 g/mol
Exact Mass4079.14
IUPAC Namecalcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane
SMILESC.C.C.C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(C(=O)OC4C(C)CC(C)CC4C)c4nc(-c5ccc(OC)c(NC(=O)CCC(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(C(=O)OC4C(C)CC(C)CC4C)c4nc(-c5ccc(OC)c(NC(=O)CCC(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(C(=O)OC4C(C)CC(C)CC4C)c4nc(-c5ccc(OC)c(NCOC(C)CCC(C)C(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(S(=O)(=O)c4c(C)cc(C)cc4C)c4nc(-c5ccc(OC)c(NC(=O)CC(C)C(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(S(=O)(=O)c4ccc(C)cc4)c4nc(-c5ccc(OC)c(NC(=O)CC(C)C(=O)O)c5)nn43)cc2C(C)CC1(C)C.[Ca+2].[H-].[H-]
InChIInChI=1S/C48H65N7O6.C44H51N7O6S.2C44H55N7O6.C42H47N7O6S.4CH4.Ca.2H/c1-12-13-18-54-39-21-29(4)37(23-35(39)32(7)24-48(54,9)10)51-44-36(25-49)41(47(58)61-42-30(5)19-27(2)20-31(42)6)45-52-43(53-55(44)45)34-16-17-40(59-11)38(22-34)50-26-60-33(8)15-14-28(3)46(56)57;1-11-12-15-50-35-18-25(3)33(21-31(35)29(7)22-44(50,8)9)47-41-32(23-45)39(58(55,56)38-26(4)16-24(2)17-27(38)5)42-48-40(49-51(41)42)30-13-14-36(57-10)34(20-30)46-37(52)19-28(6)43(53)54;2*1-10-11-16-50-34-19-25(3)32(21-30(34)28(6)22-44(50,7)8)47-41-31(23-45)38(43(55)57-39-26(4)17-24(2)18-27(39)5)42-48-40(49-51(41)42)29-12-13-35(56-9)33(20-29)46-36(52)14-15-37(53)54;1-9-10-17-48-34-18-25(3)32(21-30(34)27(5)22-42(48,6)7)45-39-31(23-43)37(56(53,54)29-14-11-24(2)12-15-29)40-46-38(47-49(39)40)28-13-16-35(55-8)33(20-28)44-36(50)19-26(4)41(51)52;;;;;;;/h16-17,21-23,27-28,30-33,42,50H,12-15,18-20,24,26H2,1-11H3,(H,56,57);13-14,16-18,20-21,28-29H,11-12,15,19,22H2,1-10H3,(H,46,52)(H,53,54);2*12-13,19-21,24,26-28,39H,10-11,14-18,22H2,1-9H3,(H,46,52)(H,53,54);11-16,18,20-21,26-27H,9-10,17,19,22H2,1-8H3,(H,44,50)(H,51,52);4*1H4;;;/q;;;;;;;;;+2;2*-1/b51-44+;3*47-41+;45-39+;;;;;;;
InChIKeyFVLVLIYCSNNREH-CWAQJABKSA-N
XLogP45.42
TPSA867.99 Ų
H-Bond Donors10
H-Bond Acceptors56
Rotatable Bonds64
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004082.24
LogP ≤ 545.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1056

Analyze calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane with MolForge

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Related Compounds

4-[6-[(2-cyano-4-nitrophenyl)diazenyl]-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]butanoic acid
CID 122595720
(2,4,6-trimethylcyclohexyl) 5-[4-(diethylamino)-2-methylphenyl]imino-6-isocyano-2-(2-methoxy-5-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 59211540
2,2,4,7-tetramethyl-6-nitroso-1-octyl-3,4-dihydroquinoline
CID 59079307
(4R)-7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinoline-6-carbonitrile
CID 125046694
1-(1-butyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-methylmethanamine
CID 133203032
N-[2-[6-tert-butyl-7-[[1-[2-[2-[6-[[6-tert-butyl-2-[1-(methanesulfonamido)propan-2-yl]pyrazolo[1,5-b][1,2,4]triazol-7-ylidene]amino]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethylsulfanyl]ethyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]methanesulfonamide
CID 59189078
4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-methylphenoxy]pentanoic acid
CID 54412745
N-[2-[(6Z)-7-[[1-(2-hydroxyethyl)-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]imino]-6-(2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propyl]butane-1-sulfonamide
CID 91531743
1-[(4R)-1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]-N-methylmethanamine
CID 125047281
2-methoxy-N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 50863864
(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate
CID 18739463
3-phenyl-N-[(E)-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]propanamide
CID 50862606

Frequently Asked Questions

What is the IUPAC name of calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane?
The IUPAC name of calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane (CID 157482377) is calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane.
What is the SMILES notation for calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane?
The canonical SMILES for calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane is C.C.C.C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(C(=O)OC4C(C)CC(C)CC4C)c4nc(-c5ccc(OC)c(NC(=O)CCC(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(C(=O)OC4C(C)CC(C)CC4C)c4nc(-c5ccc(OC)c(NC(=O)CCC(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(C(=O)OC4C(C)CC(C)CC4C)c4nc(-c5ccc(OC)c(NCOC(C)CCC(C)C(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(S(=O)(=O)c4c(C)cc(C)cc4C)c4nc(-c5ccc(OC)c(NC(=O)CC(C)C(=O)O)c5)nn43)cc2C(C)CC1(C)C.CCCCN1c2cc(C)c(/N=C3\C(C#N)=C(S(=O)(=O)c4ccc(C)cc4)c4nc(-c5ccc(OC)c(NC(=O)CC(C)C(=O)O)c5)nn43)cc2C(C)CC1(C)C.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane?
The InChIKey is FVLVLIYCSNNREH-CWAQJABKSA-N. The full InChI is InChI=1S/C48H65N7O6.C44H51N7O6S.2C44H55N7O6.C42H47N7O6S.4CH4.Ca.2H/c1-12-13-18-54-39-21-29(4)37(23-35(39)32(7)24-48(54,9)10)51-44-36(25-49)41(47(58)61-42-30(5)19-27(2)20-31(42)6)45-52-43(53-55(44)45)34-16-17-40(59-11)38(22-34)50-26-60-33(8)15-14-28(3)46(56)57;1-11-12-15-50-35-18-25(3)33(21-31(35)29(7)22-44(50,8)9)47-41-32(23-45)39(58(55,56)38-26(4)16-24(2)17-27(38)5)42-48-40(49-51(41)42)30-13-14-36(57-10)34(20-30)46-37(52)19-28(6)43(53)54;2*1-10-11-16-50-34-19-25(3)32(21-30(34)28(6)22-44(50,7)8)47-41-31(23-45)38(43(55)57-39-26(4)17-24(2)18-27(39)5)42-48-40(49-51(41)42)29-12-13-35(56-9)33(20-29)46-36(52)14-15-37(53)54;1-9-10-17-48-34-18-25(3)32(21-30(34)27(5)22-42(48,6)7)45-39-31(23-43)37(56(53,54)29-14-11-24(2)12-15-29)40-46-38(47-49(39)40)28-13-16-35(55-8)33(20-28)44-36(50)19-26(4)41(51)52;;;;;;;/h16-17,21-23,27-28,30-33,42,50H,12-15,18-20,24,26H2,1-11H3,(H,56,57);13-14,16-18,20-21,28-29H,11-12,15,19,22H2,1-10H3,(H,46,52)(H,53,54);2*12-13,19-21,24,26-28,39H,10-11,14-18,22H2,1-9H3,(H,46,52)(H,53,54);11-16,18,20-21,26-27H,9-10,17,19,22H2,1-8H3,(H,44,50)(H,51,52);4*1H4;;;/q;;;;;;;;;+2;2*-1/b51-44+;3*47-41+;45-39+;;;;;;;.
What are the key properties of calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane?
calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane has a molecular weight of 4082.24 g/mol, XLogP of 45.42, 64 rotatable bonds, 10 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(4-methylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;5-[[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]methoxy]-2-methylhexanoic acid;bis(4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-oxobutanoic acid);4-[5-[5-[(1-butyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)imino]-6-cyano-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-2-methyl-4-oxobutanoic acid;hydride;methane is sourced from PubChem (CID 157482377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).