(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

C172H217N37O37S5 — CID 161305707

IUPAC(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
SMILESCCCN(CCC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCc3cn(C[C@H]4O[C@H](OC)[C@H](C)[C@@H](O)[C@@H]4O)nn3)ccc2c1.CCN(CC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCc3cn(C[C@H]4O[C@H](OC)[C@H](C)[C@@H](O)[C@@H]4O)nn3)ccc2c1.CO[C@H]1O[C@H](Cn2cc(CNC(=O)/C(C#N)=C/c3ccc4cc(NCCN5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C.CO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N(C)C)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C.CO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCCCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)C1C.CO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C31H39N7O6.C30H40N6O6S.C29H36N6O6S.C28H34N6O7S.C28H36N6O6S.C26H32N6O6S/c1-20-28(39)29(40)27(44-31(20)42-2)19-38-18-26(35-36-38)17-34-30(41)24(16-32)14-21-3-4-23-15-25(6-5-22(23)13-21)33-7-8-37-9-11-43-12-10-37;1-5-11-35(12-6-2)25-10-9-22-13-21(7-8-23(22)15-25)14-26(16-31)43(39,40)32-17-24-18-36(34-33-24)19-27-29(38)28(37)20(3)30(41-4)42-27;1-19-27(36)28(37)26(41-29(19)40-2)18-35-17-23(32-33-35)16-31-42(38,39)25(15-30)13-20-6-7-22-14-24(9-8-21(22)12-20)34-10-4-3-5-11-34;1-18-26(35)27(36)25(41-28(18)39-2)17-34-16-22(31-32-34)15-30-42(37,38)24(14-29)12-19-3-4-21-13-23(6-5-20(21)11-19)33-7-9-40-10-8-33;1-5-33(6-2)23-10-9-20-11-19(7-8-21(20)13-23)12-24(14-29)41(37,38)30-15-22-16-34(32-31-22)17-25-27(36)26(35)18(3)28(39-4)40-25;1-16-24(33)25(34)23(38-26(16)37-4)15-32-14-20(29-30-32)13-28-39(35,36)22(12-27)10-17-5-6-19-11-21(31(2)3)8-7-18(19)9-17/h3-6,13-15,18,20,27-29,31,33,39-40H,7-12,17,19H2,1-2H3,(H,34,41);7-10,13-15,18,20,27-30,32,37-38H,5-6,11-12,17,19H2,1-4H3;6-9,12-14,17,19,26-29,31,36-37H,3-5,10-11,16,18H2,1-2H3;3-6,11-13,16,18,25-28,30,35-36H,7-10,15,17H2,1-2H3;7-13,16,18,25-28,30,35-36H,5-6,15,17H2,1-4H3;5-11,14,16,23-26,28,33-34H,13,15H2,1-4H3/b24-14+;26-14+;25-13+;2*24-12+;22-10+/t20-,27-,28-,29-,31+;20-,27-,28-,29-,30+;19?,26-,27-,28-,29+;2*18-,25-,26-,27-,28+;16-,23-,24-,25-,26+/m111111/s1
InChIKeyVIFHFNWASPOYMB-CWCNPMEQSA-N
MW3555.18 g/mol
LogP10.22
Rot. Bonds62

About (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

(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 (PubChem CID 161305707) has the molecular formula C172H217N37O37S5 and a molecular weight of 3555.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161305707
Molecular FormulaC172H217N37O37S5
Molecular Weight3555.18 g/mol
Exact Mass3552.48
IUPAC Name(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
SMILESCCCN(CCC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCc3cn(C[C@H]4O[C@H](OC)[C@H](C)[C@@H](O)[C@@H]4O)nn3)ccc2c1.CCN(CC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCc3cn(C[C@H]4O[C@H](OC)[C@H](C)[C@@H](O)[C@@H]4O)nn3)ccc2c1.CO[C@H]1O[C@H](Cn2cc(CNC(=O)/C(C#N)=C/c3ccc4cc(NCCN5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C.CO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N(C)C)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C.CO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCCCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)C1C.CO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C31H39N7O6.C30H40N6O6S.C29H36N6O6S.C28H34N6O7S.C28H36N6O6S.C26H32N6O6S/c1-20-28(39)29(40)27(44-31(20)42-2)19-38-18-26(35-36-38)17-34-30(41)24(16-32)14-21-3-4-23-15-25(6-5-22(23)13-21)33-7-8-37-9-11-43-12-10-37;1-5-11-35(12-6-2)25-10-9-22-13-21(7-8-23(22)15-25)14-26(16-31)43(39,40)32-17-24-18-36(34-33-24)19-27-29(38)28(37)20(3)30(41-4)42-27;1-19-27(36)28(37)26(41-29(19)40-2)18-35-17-23(32-33-35)16-31-42(38,39)25(15-30)13-20-6-7-22-14-24(9-8-21(22)12-20)34-10-4-3-5-11-34;1-18-26(35)27(36)25(41-28(18)39-2)17-34-16-22(31-32-34)15-30-42(37,38)24(14-29)12-19-3-4-21-13-23(6-5-20(21)11-19)33-7-9-40-10-8-33;1-5-33(6-2)23-10-9-20-11-19(7-8-21(20)13-23)12-24(14-29)41(37,38)30-15-22-16-34(32-31-22)17-25-27(36)26(35)18(3)28(39-4)40-25;1-16-24(33)25(34)23(38-26(16)37-4)15-32-14-20(29-30-32)13-28-39(35,36)22(12-27)10-17-5-6-19-11-21(31(2)3)8-7-18(19)9-17/h3-6,13-15,18,20,27-29,31,33,39-40H,7-12,17,19H2,1-2H3,(H,34,41);7-10,13-15,18,20,27-30,32,37-38H,5-6,11-12,17,19H2,1-4H3;6-9,12-14,17,19,26-29,31,36-37H,3-5,10-11,16,18H2,1-2H3;3-6,11-13,16,18,25-28,30,35-36H,7-10,15,17H2,1-2H3;7-13,16,18,25-28,30,35-36H,5-6,15,17H2,1-4H3;5-11,14,16,23-26,28,33-34H,13,15H2,1-4H3/b24-14+;26-14+;25-13+;2*24-12+;22-10+/t20-,27-,28-,29-,31+;20-,27-,28-,29-,30+;19?,26-,27-,28-,29+;2*18-,25-,26-,27-,28+;16-,23-,24-,25-,26+/m111111/s1
InChIKeyVIFHFNWASPOYMB-CWCNPMEQSA-N
XLogP10.22
TPSA990.40 Ų
H-Bond Donors19
H-Bond Acceptors68
Rotatable Bonds62
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003555.18
LogP ≤ 510.22
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1068

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN(CCC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCc3cn(C[C@H]4O[C@H](OC)[C@H](C)[C@@H](O)[C@@H]4O)nn3)ccc2c1.CCN(CC)c1ccc2cc(/C=C(\C#N)S(=O)(=O)NCc3cn(C[C@H]4O[C@H](OC)[C@H](C)[C@@H](O)[C@@H]4O)nn3)ccc2c1.CO[C@H]1O[C@H](Cn2cc(CNC(=O)/C(C#N)=C/c3ccc4cc(NCCN5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C.CO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N(C)C)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C.CO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCCCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)C1C.CO[C@H]1O[C@H](Cn2cc(CNS(=O)(=O)/C(C#N)=C/c3ccc4cc(N5CCOCC5)ccc4c3)nn2)[C@@H](O)[C@H](O)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is VIFHFNWASPOYMB-CWCNPMEQSA-N. The full InChI is InChI=1S/C31H39N7O6.C30H40N6O6S.C29H36N6O6S.C28H34N6O7S.C28H36N6O6S.C26H32N6O6S/c1-20-28(39)29(40)27(44-31(20)42-2)19-38-18-26(35-36-38)17-34-30(41)24(16-32)14-21-3-4-23-15-25(6-5-22(23)13-21)33-7-8-37-9-11-43-12-10-37;1-5-11-35(12-6-2)25-10-9-22-13-21(7-8-23(22)15-25)14-26(16-31)43(39,40)32-17-24-18-36(34-33-24)19-27-29(38)28(37)20(3)30(41-4)42-27;1-19-27(36)28(37)26(41-29(19)40-2)18-35-17-23(32-33-35)16-31-42(38,39)25(15-30)13-20-6-7-22-14-24(9-8-21(22)12-20)34-10-4-3-5-11-34;1-18-26(35)27(36)25(41-28(18)39-2)17-34-16-22(31-32-34)15-30-42(37,38)24(14-29)12-19-3-4-21-13-23(6-5-20(21)11-19)33-7-9-40-10-8-33;1-5-33(6-2)23-10-9-20-11-19(7-8-21(20)13-23)12-24(14-29)41(37,38)30-15-22-16-34(32-31-22)17-25-27(36)26(35)18(3)28(39-4)40-25;1-16-24(33)25(34)23(38-26(16)37-4)15-32-14-20(29-30-32)13-28-39(35,36)22(12-27)10-17-5-6-19-11-21(31(2)3)8-7-18(19)9-17/h3-6,13-15,18,20,27-29,31,33,39-40H,7-12,17,19H2,1-2H3,(H,34,41);7-10,13-15,18,20,27-30,32,37-38H,5-6,11-12,17,19H2,1-4H3;6-9,12-14,17,19,26-29,31,36-37H,3-5,10-11,16,18H2,1-2H3;3-6,11-13,16,18,25-28,30,35-36H,7-10,15,17H2,1-2H3;7-13,16,18,25-28,30,35-36H,5-6,15,17H2,1-4H3;5-11,14,16,23-26,28,33-34H,13,15H2,1-4H3/b24-14+;26-14+;25-13+;2*24-12+;22-10+/t20-,27-,28-,29-,31+;20-,27-,28-,29-,30+;19?,26-,27-,28-,29+;2*18-,25-,26-,27-,28+;16-,23-,24-,25-,26+/m111111/s1.
What are the key properties of (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?
(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 has a molecular weight of 3555.18 g/mol, XLogP of 10.22, 62 rotatable bonds, 19 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161305707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).