(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide

C267H322N36O51S5 — CID 167578800

IUPAC(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
SMILESCC1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N(C)C)ccc4c3)n2C)[C@@H](O)[C@@H]1O.CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCCCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N(C)C)ccc4c3)n2C)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCCCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H40N4O5.C31H40N4O6S.C31H36N4O5.C30H36N4O6S.C30H36N4O5.C29H34N4O7S.C29H36N4O6S.C28H32N4O5.C27H32N4O6S/c1-5-13-36(14-6-2)26-10-9-21-15-23(8-7-22(21)16-26)27-12-11-25(35(27)4)17-24(18-33)31(39)34-19-28-30(38)29(37)20(3)32(40)41-28;1-5-13-35(14-6-2)25-10-9-21-15-23(8-7-22(21)16-25)27-12-11-24(34(27)4)17-26(18-32)42(39,40)33-19-28-30(37)29(36)20(3)31(38)41-28;1-19-28(36)29(37)27(40-31(19)39)18-33-30(38)23(17-32)16-24-10-11-26(34(24)2)22-7-6-21-15-25(9-8-20(21)14-22)35-12-4-3-5-13-35;1-19-28(35)29(36)27(40-30(19)37)18-32-41(38,39)25(17-31)16-23-10-11-26(33(23)2)22-7-6-21-15-24(9-8-20(21)14-22)34-12-4-3-5-13-34;1-5-34(6-2)24-10-9-19-13-21(8-7-20(19)14-24)25-12-11-23(33(25)4)15-22(16-31)29(37)32-17-26-28(36)27(35)18(3)30(38)39-26;1-18-27(34)28(35)26(40-29(18)36)17-31-41(37,38)24(16-30)15-22-7-8-25(32(22)2)21-4-3-20-14-23(6-5-19(20)13-21)33-9-11-39-12-10-33;1-5-33(6-2)23-10-9-19-13-21(8-7-20(19)14-23)25-12-11-22(32(25)4)15-24(16-30)40(37,38)31-17-26-28(35)27(34)18(3)29(36)39-26;1-16-25(33)26(34)24(37-28(16)36)15-30-27(35)20(14-29)13-22-9-10-23(32(22)4)19-6-5-18-12-21(31(2)3)8-7-17(18)11-19;1-16-25(32)26(33)24(37-27(16)34)15-29-38(35,36)22(14-28)13-21-9-10-23(31(21)4)19-6-5-18-12-20(30(2)3)8-7-17(18)11-19/h7-12,15-17,20,28-30,32,37-38,40H,5-6,13-14,19H2,1-4H3,(H,34,39);7-12,15-17,20,28-31,33,36-38H,5-6,13-14,19H2,1-4H3;6-11,14-16,19,27-29,31,36-37,39H,3-5,12-13,18H2,1-2H3,(H,33,38);6-11,14-16,19,27-30,32,35-37H,3-5,12-13,18H2,1-2H3;7-15,18,26-28,30,35-36,38H,5-6,17H2,1-4H3,(H,32,37);3-8,13-15,18,26-29,31,34-36H,9-12,17H2,1-2H3;7-15,18,26-29,31,34-36H,5-6,17H2,1-4H3;5-13,16,24-26,28,33-34,36H,15H2,1-4H3,(H,30,35);5-13,16,24-27,29,32-34H,15H2,1-4H3/b24-17+;26-17+;23-16+;25-16+;22-15+;2*24-15+;20-13+;22-13+/t20-,28-,29-,30-,32?;20-,28-,29-,30-,31?;19-,27-,28-,29-,31?;19-,27-,28-,29-,30?;18-,26-,27-,28-,30?;2*18-,26-,27-,28-,29?;16?,24-,25-,26-,28?;16-,24-,25-,26-,27?/m111111111/s1
InChIKeyGWTTYYZAIFUILO-QFBBSNMRSA-N
MW5012.05 g/mol
LogP23.19
Rot. Bonds71

About (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide

(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide (PubChem CID 167578800) has the molecular formula C267H322N36O51S5 and a molecular weight of 5012.05 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
PubChem CID167578800
Molecular FormulaC267H322N36O51S5
Molecular Weight5012.05 g/mol
Exact Mass5008.23
IUPAC Name(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
SMILESCC1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N(C)C)ccc4c3)n2C)[C@@H](O)[C@@H]1O.CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCCCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N(C)C)ccc4c3)n2C)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCCCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H40N4O5.C31H40N4O6S.C31H36N4O5.C30H36N4O6S.C30H36N4O5.C29H34N4O7S.C29H36N4O6S.C28H32N4O5.C27H32N4O6S/c1-5-13-36(14-6-2)26-10-9-21-15-23(8-7-22(21)16-26)27-12-11-25(35(27)4)17-24(18-33)31(39)34-19-28-30(38)29(37)20(3)32(40)41-28;1-5-13-35(14-6-2)25-10-9-21-15-23(8-7-22(21)16-25)27-12-11-24(34(27)4)17-26(18-32)42(39,40)33-19-28-30(37)29(36)20(3)31(38)41-28;1-19-28(36)29(37)27(40-31(19)39)18-33-30(38)23(17-32)16-24-10-11-26(34(24)2)22-7-6-21-15-25(9-8-20(21)14-22)35-12-4-3-5-13-35;1-19-28(35)29(36)27(40-30(19)37)18-32-41(38,39)25(17-31)16-23-10-11-26(33(23)2)22-7-6-21-15-24(9-8-20(21)14-22)34-12-4-3-5-13-34;1-5-34(6-2)24-10-9-19-13-21(8-7-20(19)14-24)25-12-11-23(33(25)4)15-22(16-31)29(37)32-17-26-28(36)27(35)18(3)30(38)39-26;1-18-27(34)28(35)26(40-29(18)36)17-31-41(37,38)24(16-30)15-22-7-8-25(32(22)2)21-4-3-20-14-23(6-5-19(20)13-21)33-9-11-39-12-10-33;1-5-33(6-2)23-10-9-19-13-21(8-7-20(19)14-23)25-12-11-22(32(25)4)15-24(16-30)40(37,38)31-17-26-28(35)27(34)18(3)29(36)39-26;1-16-25(33)26(34)24(37-28(16)36)15-30-27(35)20(14-29)13-22-9-10-23(32(22)4)19-6-5-18-12-21(31(2)3)8-7-17(18)11-19;1-16-25(32)26(33)24(37-27(16)34)15-29-38(35,36)22(14-28)13-21-9-10-23(31(21)4)19-6-5-18-12-20(30(2)3)8-7-17(18)11-19/h7-12,15-17,20,28-30,32,37-38,40H,5-6,13-14,19H2,1-4H3,(H,34,39);7-12,15-17,20,28-31,33,36-38H,5-6,13-14,19H2,1-4H3;6-11,14-16,19,27-29,31,36-37,39H,3-5,12-13,18H2,1-2H3,(H,33,38);6-11,14-16,19,27-30,32,35-37H,3-5,12-13,18H2,1-2H3;7-15,18,26-28,30,35-36,38H,5-6,17H2,1-4H3,(H,32,37);3-8,13-15,18,26-29,31,34-36H,9-12,17H2,1-2H3;7-15,18,26-29,31,34-36H,5-6,17H2,1-4H3;5-13,16,24-26,28,33-34,36H,15H2,1-4H3,(H,30,35);5-13,16,24-27,29,32-34H,15H2,1-4H3/b24-17+;26-17+;23-16+;25-16+;22-15+;2*24-15+;20-13+;22-13+/t20-,28-,29-,30-,32?;20-,28-,29-,30-,31?;19-,27-,28-,29-,31?;19-,27-,28-,29-,30?;18-,26-,27-,28-,30?;2*18-,26-,27-,28-,29?;16?,24-,25-,26-,28?;16-,24-,25-,26-,27?/m111111111/s1
InChIKeyGWTTYYZAIFUILO-QFBBSNMRSA-N
XLogP23.19
TPSA1273.40 Ų
H-Bond Donors36
H-Bond Acceptors78
Rotatable Bonds71
Heavy Atoms359
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005012.05
LogP ≤ 523.19
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1078

Analyze (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]but-2-enamide;(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]but-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]but-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]but-2-enamide
CID 160561072
(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
CID 122682970
(E)-1-cyano-2-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 167582509
(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-2-enamide
CID 122683838
(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 145041450
(E)-1-cyano-N-[(3R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]ethenesulfonamide
CID 122683003
(E)-1-cyano-2-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 158027278
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682891
(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-1-ene-1-sulfonamide
CID 122682950
(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]ethenesulfonamide;(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-[6-(dimethylamino)naphthalen-2-yl]ethenesulfonamide;(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide;(E)-2-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide;(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide;(E)-1-cyano-N-[[1-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-methyloxan-2-yl]methyl]triazol-4-yl]methyl]-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
CID 161305707
(E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
CID 122682642
(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682913

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide (CID 167578800) is (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide is CC1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N(C)C)ccc4c3)n2C)[C@@H](O)[C@@H]1O.CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)C(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.CCN(CC)c1ccc2cc(-c3ccc(/C=C(\C#N)S(=O)(=O)NC[C@H]4OC(O)[C@H](C)[C@@H](O)[C@@H]4O)n3C)ccc2c1.C[C@H]1C(O)O[C@H](CNC(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCCCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N(C)C)ccc4c3)n2C)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCCCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O.C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?
The InChIKey is GWTTYYZAIFUILO-QFBBSNMRSA-N. The full InChI is InChI=1S/C32H40N4O5.C31H40N4O6S.C31H36N4O5.C30H36N4O6S.C30H36N4O5.C29H34N4O7S.C29H36N4O6S.C28H32N4O5.C27H32N4O6S/c1-5-13-36(14-6-2)26-10-9-21-15-23(8-7-22(21)16-26)27-12-11-25(35(27)4)17-24(18-33)31(39)34-19-28-30(38)29(37)20(3)32(40)41-28;1-5-13-35(14-6-2)25-10-9-21-15-23(8-7-22(21)16-25)27-12-11-24(34(27)4)17-26(18-32)42(39,40)33-19-28-30(37)29(36)20(3)31(38)41-28;1-19-28(36)29(37)27(40-31(19)39)18-33-30(38)23(17-32)16-24-10-11-26(34(24)2)22-7-6-21-15-25(9-8-20(21)14-22)35-12-4-3-5-13-35;1-19-28(35)29(36)27(40-30(19)37)18-32-41(38,39)25(17-31)16-23-10-11-26(33(23)2)22-7-6-21-15-24(9-8-20(21)14-22)34-12-4-3-5-13-34;1-5-34(6-2)24-10-9-19-13-21(8-7-20(19)14-24)25-12-11-23(33(25)4)15-22(16-31)29(37)32-17-26-28(36)27(35)18(3)30(38)39-26;1-18-27(34)28(35)26(40-29(18)36)17-31-41(37,38)24(16-30)15-22-7-8-25(32(22)2)21-4-3-20-14-23(6-5-19(20)13-21)33-9-11-39-12-10-33;1-5-33(6-2)23-10-9-19-13-21(8-7-20(19)14-23)25-12-11-22(32(25)4)15-24(16-30)40(37,38)31-17-26-28(35)27(34)18(3)29(36)39-26;1-16-25(33)26(34)24(37-28(16)36)15-30-27(35)20(14-29)13-22-9-10-23(32(22)4)19-6-5-18-12-21(31(2)3)8-7-17(18)11-19;1-16-25(32)26(33)24(37-27(16)34)15-29-38(35,36)22(14-28)13-21-9-10-23(31(21)4)19-6-5-18-12-20(30(2)3)8-7-17(18)11-19/h7-12,15-17,20,28-30,32,37-38,40H,5-6,13-14,19H2,1-4H3,(H,34,39);7-12,15-17,20,28-31,33,36-38H,5-6,13-14,19H2,1-4H3;6-11,14-16,19,27-29,31,36-37,39H,3-5,12-13,18H2,1-2H3,(H,33,38);6-11,14-16,19,27-30,32,35-37H,3-5,12-13,18H2,1-2H3;7-15,18,26-28,30,35-36,38H,5-6,17H2,1-4H3,(H,32,37);3-8,13-15,18,26-29,31,34-36H,9-12,17H2,1-2H3;7-15,18,26-29,31,34-36H,5-6,17H2,1-4H3;5-13,16,24-26,28,33-34,36H,15H2,1-4H3,(H,30,35);5-13,16,24-27,29,32-34H,15H2,1-4H3/b24-17+;26-17+;23-16+;25-16+;22-15+;2*24-15+;20-13+;22-13+/t20-,28-,29-,30-,32?;20-,28-,29-,30-,31?;19-,27-,28-,29-,31?;19-,27-,28-,29-,30?;18-,26-,27-,28-,30?;2*18-,26-,27-,28-,29?;16?,24-,25-,26-,28?;16-,24-,25-,26-,27?/m111111111/s1.
What are the key properties of (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide?
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide has a molecular weight of 5012.05 g/mol, XLogP of 23.19, 71 rotatable bonds, 36 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide;(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-1-cyano-2-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide;(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 167578800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).