24848162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 6 7 8 9 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 47 47 48 48 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 71 71 71 73 73 74 74 74 75 75 75 76 76 76 77 77 78 78 81 81 82 82 82 84 84 84 85 85 86 86 86 87 87 88 88 89 89 91 91 92 92 92 93 93 94 94 95 96 96 96 97 97 99 99 99 100 100 101 102 102 102 102 103 103 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 113 114 115 120 121 124 124 124 125 125 125 126 126 126 127 127 127 128 128 128 129 129 129 22 23 26 27 24 25 28 29 59 60 69 70 72 79 80 83 91 204 90 97 208 98 101 112 124 113 125 114 126 115 127 116 128 117 129 248 249 250 251 54 60 135 58 59 138 57 69 152 61 72 156 68 70 159 62 80 163 74 79 167 73 83 172 76 90 177 77 185 186 81 189 190 86 98 191 85 194 195 89 200 201 96 101 207 100 209 210 118 122 119 123 120 122 121 123 118 222 223 119 224 225 122 244 245 123 246 247 55 59 130 56 131 132 63 64 133 60 65 134 66 70 136 69 71 137 67 72 139 140 141 142 143 144 145 78 146 147 77 148 149 73 150 151 75 79 153 81 154 155 157 158 82 83 160 85 161 162 80 84 164 165 166 87 88 168 169 91 170 171 89 173 174 175 176 90 92 178 93 179 94 180 181 182 183 184 97 187 188 95 192 95 193 196 98 99 197 198 199 100 202 203 205 206 211 104 106 212 213 105 107 214 215 108 110 109 111 118 120 119 121 114 216 115 217 112 218 113 219 116 117 116 117 220 221 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 54 30 55 59 130 3 1 57 32 60 65 134 3 1 58 31 66 70 136 3 1 61 33 69 71 137 3 1 62 35 67 72 139 3 1 68 34 75 79 153 3 1 74 36 82 83 160 3 1 76 38 80 84 164 3 1 86 41 90 92 178 3 1 96 44 98 99 197 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 19.1569 19.1569 11.1393 13.2861 16.9741 11.8967 19.8618 15.0774 20.6402 18.662 17.3782 23.8908 24.2823 25.5747 29.1777 2.269 17.8578 5.7331 21.3219 4.001 19.5899 20.0229 18.2908 20.0229 18.2908 18.6569 19.6569 18.6569 19.6569 13.03 12.0502 15.7136 18.3972 13.3962 20.2878 16.2136 18.7135 22.5984 9.608 19.6604 25.2223 12.4603 23.5384 27.5329 28.4729 2.269 17.8578 1.403 16.9918 4.001 19.5899 0.5369 16.1258 12.4533 11.5654 11.5199 14.7229 12.2536 12.1184 13.8057 17.6215 19.3088 10.632 12.3623 14.4531 11.3114 19.377 14.2507 16.7043 12.7137 18.1411 18.9739 19.1735 17.1765 13.8523 21.9327 10.5502 15.1521 15.2136 20.9536 19.1408 17.5749 18.0309 22.246 12.8587 24.2432 16.1209 14.8823 23.2251 23.5775 16.9798 23.9299 16.8199 15.5813 16.5501 26.8671 24.5956 25.888 27.1805 28.1596 28.512 4.001 19.5899 4.001 19.5899 3.135 18.7239 4.8671 20.4559 3.135 18.7239 3.135 18.7239 4.8671 20.4559 4.001 19.5899 3.135 18.7239 2.269 17.8578 1.403 16.9918 1.403 16.9918 6.5991 22.188 4.8671 20.4559 12.3065 11.3801 10.9506 11.4917 15.0629 12.5769 11.7132 18.2325 11.4316 19.8028 10.3468 10.0815 10.9172 12.0281 12.8845 12.6964 13.8942 14.0917 11.6173 10.8334 19.9208 18.7584 15.7136 13.6597 17.5634 18.2626 18.8503 19.7775 18.5893 13.005 16.9102 14.4552 13.8146 20.4821 21.7384 10.2443 11.0282 16.298 19.7184 19.0193 18.092 18.0015 19.22 21.6324 22.2272 12.2558 12.8964 22.4041 24.4375 16.2882 14.2817 23.8387 23.2439 16.4626 16.5532 9.136 9.4957 23.5459 23.3838 20.2802 19.3627 25.4166 17.4206 15.4141 11.8443 12.8293 16.9835 26.6729 24.9795 25.1417 24.1455 23.1257 26.5669 27.1617 17.0092 28.7731 28.1784 27.3386 24.695 29.0799 28.0601 28.7062 4.2131 4.6116 19.8019 20.2005 5.404 20.9928 2.5981 18.1869 2.269 17.8578 4.001 4.538 19.5899 20.1268 1.093 0.866 1.713 16.6818 16.4549 17.3018 6.2891 7.136 6.9091 21.878 22.7249 22.498 5.1771 5.404 4.5571 20.7659 20.9928 20.1459 0 0.5369 15.5888 16.1258 20.5598 17.7539 20.5598 17.7539 4.5981 0.866 23.6594 20.6181 20.1112 27.3041 22.4605 29.2384 25.3552 28.234 30.6159 23.7952 28.1365 26.9834 27.1192 17.3486 13.0841 17.3486 13.0841 18.3486 14.0841 5.0981 4.0981 1.366 0.366 5.4641 3.732 1.732 0 22.1036 24.8605 20.9379 22.1036 27.4583 23.6594 28.2477 26.7275 24.9483 25.8607 19.7864 25.2875 29.9259 22.0994 26.5765 23.7275 12.3486 8.0841 13.8486 9.5841 12.3486 8.0841 12.3486 8.0841 22.9206 22.4605 21.4615 21.0741 25.8396 23.8628 21.4725 21.4725 23.8628 21.0015 20.9226 20.1112 26.1744 24.8605 27.9779 21.0741 26.7275 20.6181 22.9206 25.8396 27.9779 28.8951 24.2021 25.5259 19.3961 28.2477 24.4055 20.6408 28.8951 27.4583 23.2525 29.0087 25.491 19.6439 18.4332 23.049 24.7448 29.6987 26.4406 18.9288 17.718 17.9659 25.8303 27.1868 26.0337 24.8806 24.6772 26.373 14.3486 10.0841 15.3486 11.0841 13.8486 9.5841 15.8486 11.5841 15.8486 11.5841 16.8486 12.5841 16.8486 12.5841 17.3486 13.0841 12.8486 8.5841 14.3486 10.0841 12.8486 8.5841 16.8486 12.5841 16.8486 12.5841 18.8486 14.5841 22.3182 23.0521 22.3807 20.8422 20.5557 21.6804 25.5357 21.3672 24.9028 24.2374 21.552 20.7162 20.451 20.4004 20.5885 21.4449 20.3796 19.6074 26.7137 26.5694 24.5628 24.8182 20.3179 28.1654 20.3928 20.0101 21.6804 25.6996 25.6319 27.9392 28.5378 29.0396 29.5139 23.0706 24.7909 24.9866 25.131 28.8619 20.8661 21.2488 28.5531 29.345 27.085 23.1634 22.6327 28.8642 28.3898 25.5371 24.9022 20.2409 18.2795 23.1381 23.6687 30.0407 29.2488 25.4586 26.4705 26.9275 26.1471 19.8005 19.2426 24.6988 19.0824 17.121 29.9963 30.4241 17.5225 26.4191 26.7 27.4804 21.9732 21.6367 24.7916 24.2609 31.1142 24.7663 25.2969 27.1652 28.5991 23.6014 23.2649 25.7842 13.766 14.4563 9.5015 10.1918 15.5386 11.2741 15.5386 11.2741 14.9686 10.7041 11.7286 12.6586 7.4641 8.3941 17.3856 16.5386 16.3117 13.121 12.2741 12.0472 16.3117 16.5386 17.3856 12.0472 12.2741 13.121 18.3117 19.1586 19.3856 14.0472 14.8941 15.121 12.6586 11.7286 8.3941 7.4641 4.7881 4.4081 1.056 0.676 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 8 8 3 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 46 46 47 47 48 48 49 49 54 57 58 61 62 68 74 76 78 78 86 87 88 93 94 96 104 104 105 105 106 106 107 107 108 109 110 111 112 113 114 115 118 122 119 123 120 122 121 123 55 65 66 71 35 75 82 84 87 88 92 93 94 95 95 99 108 110 109 111 118 120 119 121 114 115 112 113 116 117 116 117 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE006000000000000000000000000000000000003C78C102000000000001F400001E00100800000D2CE19A063FB696C81680A8023377F4308288293120A009D8A1AECC988D7FB2C4F97B94742A2FD617CAE827BEE8FC8E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-N-[1-[[3-amino-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-3-hydroxy-propyl]-2-formamido-butanamide;sulfuric acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;sulfuric acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-<I>N</I>-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;sulfuric acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;sulfuric acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-N-[1-[[4-azanyl-1-oxidanylidene-1-[[6,9,18-tris(2-azanylethyl)-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-oxidanyl-1-oxidanylidene-butan-2-yl]-2-formamido-butanamide;sulfuric acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-N-[1-[[3-amino-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaketo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]carbamoyl]propyl]carbamoyl]-3-hydroxy-propyl]-2-formamido-butyramide;[2-amino-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-yl]amine;sulfuric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C48H82N16O13.2C14H18N4O3.2H2O4S/c1-27(2)24-37-47(76)59-32(11-19-52)41(70)56-31(10-18-51)43(72)61-35(14-22-65)39(68)54-21-13-34(45(74)57-33(12-20-53)44(73)64-38(48(77)63-37)25-28-6-4-3-5-7-28)60-42(71)30(9-17-50)58-46(75)36(15-23-66)62-40(69)29(8-16-49)55-26-67;2*1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;2*1-5(2,3)4/h3-7,26-27,29-38,65-66H,8-25,49-53H2,1-2H3,(H,54,68)(H,55,67)(H,56,70)(H,57,74)(H,58,75)(H,59,76)(H,60,71)(H,61,72)(H,62,69)(H,63,77)(H,64,73);2*5-7H,4H2,1-3H3,(H4,15,16,17,18);2*(H2,1,2,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RMEIFQXKKKZTLB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1866.8352671 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C76H122N24O27S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1868.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCN)NC(=O)C(CCN)NC(=O)C(CCO)NC(=O)C(CCN)NC=O)CCO)CCN)CCN.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.OS(=O)(=O)O.OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCN)NC(=O)C(CCN)NC(=O)C(CCO)NC(=O)C(CCN)NC=O)CCO)CCN)CCN.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.OS(=O)(=O)O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 868 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1866.8352671 129 10 0 10 0 0 0 0 5 -1