Question 1

What is the IUPAC name of 2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid?

Accepted Answer

The IUPAC name of 2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 159377736) is 2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid.

Question 2

What is the SMILES notation for 2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid?

Accepted Answer

The canonical SMILES for 2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid is CCc1cccc(CC)c1Nc1nc(O)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3-c5c(C(=O)c3cccc(SOOO)c3)c(=O)n4C)c(SOOO)cc2S(=O)(=O)O)n1.Cc1cc(C)c(Nc2nc(O)nc(Nc3cc(Nc4ccc5[nH]c(=O)c(C(=O)c6cccc(SOOO)c6)c6c5c4C(=O)c4ccccc4-6)c(SOOO)cc3S(=O)(=O)O)n2)c(C)c1.Cc1cccc(C)c1Nc1nc(O)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3-c5c(C(=O)c3cccc(SOOO)c3)c(=O)n4C)c(SOOO)cc2S(=O)(=O)O)n1.Cc1ccccc1Nc1nc(O)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3-c5c(C(=O)c3cccc(SOOO)c3)c(=O)n4C)c(SOOO)cc2S(=O)(=O)O)n1.Cn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6c(C(C)(C)C)cccc6C(C)(C)C)n5)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6cccc(C(=O)O)c6)n5)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6ccccc6C(=O)O)n5)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2.

Question 3

What is the InChIKey of 2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid?

Accepted Answer

The InChIKey is LKNJRYNSHJUXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N7O13S3.C43H35N7O13S3.2C41H31N7O13S3.2C40H27N7O15S3.C40H29N7O13S3/c1-46(2,3)27-16-11-17-28(47(4,5)6)39(27)50-44-51-43(52-45(58)53-44)49-31-21-30(33(69-67-65-60)22-34(31)70(61,62)63)48-29-18-19-32-37-35(25-14-8-9-15-26(25)41(56)36(29)37)38(42(57)54(32)7)40(55)23-12-10-13-24(20-23)68-66-64-59;1-4-21-10-8-11-22(5-2)37(21)46-42-47-41(48-43(54)49-42)45-29-19-28(31(65-63-61-56)20-32(29)66(57,58)59)44-27-16-17-30-35-33(25-14-6-7-15-26(25)39(52)34(27)35)36(40(53)50(30)3)38(51)23-12-9-13-24(18-23)64-62-60-55;1-19-8-6-9-20(2)35(19)44-40-45-39(46-41(52)47-40)43-27-17-26(29(63-61-59-54)18-30(27)64(55,56)57)42-25-14-15-28-33-31(23-12-4-5-13-24(23)37(50)32(25)33)34(38(51)48(28)3)36(49)21-10-7-11-22(16-21)62-60-58-53;1-18-13-19(2)35(20(3)14-18)45-40-46-39(47-41(52)48-40)44-28-16-27(29(63-61-59-54)17-30(28)64(55,56)57)42-26-12-11-25-32-31(23-9-4-5-10-24(23)37(50)33(26)32)34(38(51)43-25)36(49)21-7-6-8-22(15-21)62-60-58-53;1-47-27-13-12-24(31-32(27)30(22-10-2-3-11-23(22)35(31)49)33(36(47)50)34(48)18-6-5-9-21(15-18)63-61-59-54)42-25-16-26(29(65(56,57)58)17-28(25)64-62-60-55)43-39-44-38(45-40(53)46-39)41-20-8-4-7-19(14-20)37(51)52;1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)63-61-59-54)41-25-16-26(29(65(56,57)58)17-28(25)64-62-60-55)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52;1-19-8-3-6-13-24(19)42-38-44-39(46-40(51)45-38)43-27-17-26(29(62-60-58-53)18-30(27)63(54,55)56)41-25-14-15-28-33-31(22-11-4-5-12-23(22)36(49)32(25)33)34(37(50)47(28)2)35(48)20-9-7-10-21(16-20)61-59-57-52/h8-22,48,59-60H,1-7H3,(H,61,62,63)(H3,49,50,51,52,53,58);6-20,44,55-56H,4-5H2,1-3H3,(H,57,58,59)(H3,45,46,47,48,49,54);4-18,42,53-54H,1-3H3,(H,55,56,57)(H3,43,44,45,46,47,52);4-17,42,53-54H,1-3H3,(H,43,51)(H,55,56,57)(H3,44,45,46,47,48,52);2-17,42,54-55H,1H3,(H,51,52)(H,56,57,58)(H3,41,43,44,45,46,53);2-17,41,54-55H,1H3,(H,51,52)(H,56,57,58)(H3,42,43,44,45,46,53);3-18,41,52-53H,1-2H3,(H,54,55,56)(H3,42,43,44,45,46,51).

Question 4

What are the key properties of 2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid?

Accepted Answer

2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 6611.65 g/mol, XLogP of 55.40, 109 rotatable bonds, 52 hydrogen bond donors, and 148 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 159377736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID	159377736
Molecular Formula	C292H223N49O95S21
Molecular Weight	6611.65 g/mol
Exact Mass	6605.83
IUPAC Name	2-[[4-(2,6-ditert-butylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-diethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-(2,6-dimethylanilino)-6-hydroxy-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;4-[[8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-[[4-hydroxy-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid;2-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid;3-[[4-hydroxy-6-[5-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2-sulfo-4-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILES	CCc1cccc(CC)c1Nc1nc(O)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3-c5c(C(=O)c3cccc(SOOO)c3)c(=O)n4C)c(SOOO)cc2S(=O)(=O)O)n1.Cc1cc(C)c(Nc2nc(O)nc(Nc3cc(Nc4ccc5[nH]c(=O)c(C(=O)c6cccc(SOOO)c6)c6c5c4C(=O)c4ccccc4-6)c(SOOO)cc3S(=O)(=O)O)n2)c(C)c1.Cc1cccc(C)c1Nc1nc(O)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3-c5c(C(=O)c3cccc(SOOO)c3)c(=O)n4C)c(SOOO)cc2S(=O)(=O)O)n1.Cc1ccccc1Nc1nc(O)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3-c5c(C(=O)c3cccc(SOOO)c3)c(=O)n4C)c(SOOO)cc2S(=O)(=O)O)n1.Cn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6c(C(C)(C)C)cccc6C(C)(C)C)n5)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6cccc(C(=O)O)c6)n5)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2.Cn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(Nc5nc(O)nc(Nc6ccccc6C(=O)O)n5)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2
InChI	InChI=1S/C47H43N7O13S3.C43H35N7O13S3.2C41H31N7O13S3.2C40H27N7O15S3.C40H29N7O13S3/c1-46(2,3)27-16-11-17-28(47(4,5)6)39(27)50-44-51-43(52-45(58)53-44)49-31-21-30(33(69-67-65-60)22-34(31)70(61,62)63)48-29-18-19-32-37-35(25-14-8-9-15-26(25)41(56)36(29)37)38(42(57)54(32)7)40(55)23-12-10-13-24(20-23)68-66-64-59;1-4-21-10-8-11-22(5-2)37(21)46-42-47-41(48-43(54)49-42)45-29-19-28(31(65-63-61-56)20-32(29)66(57,58)59)44-27-16-17-30-35-33(25-14-6-7-15-26(25)39(52)34(27)35)36(40(53)50(30)3)38(51)23-12-9-13-24(18-23)64-62-60-55;1-19-8-6-9-20(2)35(19)44-40-45-39(46-41(52)47-40)43-27-17-26(29(63-61-59-54)18-30(27)64(55,56)57)42-25-14-15-28-33-31(23-12-4-5-13-24(23)37(50)32(25)33)34(38(51)48(28)3)36(49)21-10-7-11-22(16-21)62-60-58-53;1-18-13-19(2)35(20(3)14-18)45-40-46-39(47-41(52)48-40)44-28-16-27(29(63-61-59-54)17-30(28)64(55,56)57)42-26-12-11-25-32-31(23-9-4-5-10-24(23)37(50)33(26)32)34(38(51)43-25)36(49)21-7-6-8-22(15-21)62-60-58-53;1-47-27-13-12-24(31-32(27)30(22-10-2-3-11-23(22)35(31)49)33(36(47)50)34(48)18-6-5-9-21(15-18)63-61-59-54)42-25-16-26(29(65(56,57)58)17-28(25)64-62-60-55)43-39-44-38(45-40(53)46-39)41-20-8-4-7-19(14-20)37(51)52;1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)63-61-59-54)41-25-16-26(29(65(56,57)58)17-28(25)64-62-60-55)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52;1-19-8-3-6-13-24(19)42-38-44-39(46-40(51)45-38)43-27-17-26(29(62-60-58-53)18-30(27)63(54,55)56)41-25-14-15-28-33-31(22-11-4-5-12-23(22)36(49)32(25)33)34(37(50)47(28)2)35(48)20-9-7-10-21(16-20)61-59-57-52/h8-22,48,59-60H,1-7H3,(H,61,62,63)(H3,49,50,51,52,53,58);6-20,44,55-56H,4-5H2,1-3H3,(H,57,58,59)(H3,45,46,47,48,49,54);4-18,42,53-54H,1-3H3,(H,55,56,57)(H3,43,44,45,46,47,52);4-17,42,53-54H,1-3H3,(H,43,51)(H,55,56,57)(H3,44,45,46,47,48,52);2-17,42,54-55H,1H3,(H,51,52)(H,56,57,58)(H3,41,43,44,45,46,53);2-17,41,54-55H,1H3,(H,51,52)(H,56,57,58)(H3,42,43,44,45,46,53);3-18,41,52-53H,1-2H3,(H,54,55,56)(H3,42,43,44,45,46,51)
InChIKey	LKNJRYNSHJUXLG-UHFFFAOYSA-N
XLogP	55.40
TPSA	2065.62 Å²
H-Bond Donors	52
H-Bond Acceptors	148
Rotatable Bonds	109
Heavy Atoms	457
Complexity	—

Rule	Value
MW ≤ 500	6611.65
LogP ≤ 5	55.40
H-Bond Donors ≤ 5	52
H-Bond Acceptors ≤ 10	148

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions