25163000 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 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 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 2 3 4 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 36 36 36 37 37 37 38 39 39 39 41 41 41 43 43 43 44 44 44 45 45 45 46 46 46 46 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 58 58 58 59 59 59 61 61 61 62 62 62 63 63 64 64 64 65 66 66 66 67 67 67 68 68 69 69 69 70 70 70 71 71 71 72 72 73 73 74 75 75 76 76 76 77 77 78 78 79 80 80 80 81 81 82 82 82 83 83 83 84 84 85 85 85 86 87 34 38 57 72 76 74 77 82 81 191 84 85 26 27 34 28 29 40 30 31 38 32 33 42 40 42 19 47 63 40 60 42 60 56 57 145 60 69 154 20 65 68 74 169 73 176 177 24 75 78 25 79 28 88 89 29 90 91 92 93 94 95 32 96 97 33 98 99 100 101 102 103 35 36 104 105 37 106 107 39 108 109 41 43 110 111 44 112 113 45 114 115 48 116 117 49 118 119 47 55 59 120 57 121 50 122 123 51 124 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3.7657 23.2393 3.359 38.8278 39.6938 22.3733 21.5073 41.4734 42.1425 43.137 43.7248 20.6413 43.3181 20.6413 19.7752 18.9092 18.0432 20.0307 20.4292 21.9058 21.1088 21.1088 21.9058 22.9839 22.5854 27.102 26.3049 27.7815 28.18 25.6254 25.2268 26.3049 27.102 18.5107 19.3077 18.4417 17.6447 16.7786 17.5757 16.7097 15.9126 28.903 29.7 15.0466 15.8436 30.5661 29.769 14.9776 14.1806 8.5169 8.5169 30.635 31.4321 13.3145 14.1116 32.2981 31.5011 13.2456 12.4485 32.3671 33.1641 11.5825 12.3795 34.0302 33.2331 7.4388 7.0403 11.5135 10.7165 34.0991 34.8962 9.0729 9.9199 9.6929 10.249 35.7622 34.9652 7.0309 7.6509 8.2709 8.0071 35.8312 36.6282 24.6423 6.763 6.1182 4.5654 5.2102 37.4943 36.6972 23.0273 22.6288 5.3618 4.717 3.1641 3.8089 23.4514 23.8499 37.9618 3.9605 3.3157 39.2953 40.0923 22.5854 22.9839 2.1122 2 21.2952 20.8967 41.6023 42.9661 43.6943 43.977 20.4292 20.0307 43.8845 43.0659 42.7517 20.8533 21.2518 45.0838 19.9873 20.3858 17.5062 5.2435 5.2435 5.2435 -2.2565 5.2435 -4.7565 5.1798 -6.7565 3.7435 2.7435 3.7435 2.7435 2.7435 4.2435 1.2435 1.2435 3.7435 -0.2565 3.8367 4.5799 3.7435 8.5001 4.2435 5.238 5.4459 2.7435 4.2435 2.2435 3.7435 4.2435 2.7435 3.7435 2.2435 4.2435 3.7435 4.2435 3.7435 4.2435 4.2435 2.2435 3.7435 2.2435 3.7435 4.2435 4.2435 2.7435 3.7435 3.7435 3.7435 4.2435 4.2435 3.7435 3.7435 4.2435 2.2435 4.2435 4.2435 3.7435 2.2435 0.7435 4.2435 1.2435 5.238 3.7435 5.4459 6.3594 6.464 4.2435 -0.7565 7.3775 7.482 -1.7565 8.3956 4.2435 3.7435 -3.2565 -3.7565 3.8367 4.5799 4.4754 5.2844 -5.2565 6.1979 -6.2565 -7.7565 -8.2565 -8.7565 2.8511 2.1609 4.7184 4.7184 1.7685 1.7685 3.6358 4.3261 4.7184 4.7184 2.1609 2.8511 4.3261 3.6358 1.7685 1.7685 3.2685 3.2685 4.7184 4.7184 3.2685 3.2685 4.7184 4.7184 3.2685 3.2685 3.2685 3.2685 4.7184 4.7184 4.7184 4.7184 2.1235 4.3635 3.2685 3.2685 3.2685 3.2685 4.7184 4.7184 4.7184 4.7184 3.2685 3.2685 3.2685 3.2685 4.7184 4.7184 2.8261 2.1358 4.7184 4.7184 3.2685 3.2685 1.7065 1.9335 2.7804 3.1235 4.7184 4.7184 1.2435 0.6235 1.2435 5.6529 3.2685 3.2685 -0.5665 6.5094 6.9779 6.314 5.8455 4.7184 4.7184 -0.1739 -0.8642 7.5275 7.996 7.3321 6.8636 -2.3391 -1.6489 3.1235 8.5456 9.0141 3.2685 3.2685 -3.8391 -3.1489 9.0665 7.9985 -3.1739 -3.8642 3.2303 3.8794 4.2036 4.718 -4.6739 -5.3642 6.4501 6.7643 5.9457 -6.8391 -6.1489 5.6814 -8.3391 -7.6489 -9.0665 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 5 8 8 5 13 13 14 14 15 15 16 16 19 20 23 23 24 25 46 47 63 78 81 40 42 19 63 40 60 42 60 20 65 24 78 25 79 59 57 65 79 7 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1900 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000162C000002C58B000000000000001F800001E00180800000D3CE196062F9017C81600EA191577740000040D319280115081B870088378124099209740000ED603D240013888808A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxo-undecyl]-3-methyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-2-[4-(5-aminopentyl)-1-triazolyl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]-1-triazolyl]-1-oxoethyl]amino]-1-oxoundecyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-11-oxoundecyl]-3-methylpentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>)-2-[4-(5-aminopentyl)triazol-1-yl]-<I>N</I>-[11-[4-[4-[4-[11-[[2-[4-[(2<I>R</I>)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-3-methylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-3-methylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-2-[4-(5-azanylpentyl)-1,2,3-triazol-1-yl]-3-methyl-N-[11-oxidanylidene-11-[4-[4-[4-[11-[2-[4-[(2R)-2-oxidanylpropyl]-1,2,3-triazol-1-yl]ethanoylamino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]undecyl]pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazino]-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin-2-yl]piperazino]-11-keto-undecyl]-3-methyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C62H107N17O8/c1-5-41-85-43-45-87-46-44-86-42-32-66-60-67-61(76-37-33-74(34-38-76)56(82)27-21-15-11-7-9-13-17-24-30-64-55(81)50-78-48-54(71-72-78)47-52(4)80)69-62(68-60)77-39-35-75(36-40-77)57(83)28-22-16-12-8-10-14-18-25-31-65-59(84)58(51(3)6-2)79-49-53(70-73-79)26-20-19-23-29-63/h1,48-49,51-52,58,80H,6-47,50,63H2,2-4H3,(H,64,81)(H,65,84)(H,66,67,68,69)/t51-,52-,58-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NXHREJOELHCNID-QDXDSQALSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1217.84885344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C62H107N17O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1218.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)CCCCCCCCCCNC(=O)CN4C=C(N=N4)CC(C)O)NCCOCCOCCOCC#C)N5C=C(N=N5)CCCCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@H](C)[C@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)CCCCCCCCCCNC(=O)CN4C=C(N=N4)C[C@@H](C)O)NCCOCCOCCOCC#C)N5C=C(N=N5)CCCCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 291 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1217.84885344 87 3 3 0 0 0 0 0 1 -1