16129677 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 16 16 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 7 7 7 7 7 7 7 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 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 1 1 1 1 1 1 1 2 3 3 4 5 6 7 8 9 9 10 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 29 29 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 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 55 55 55 56 56 56 57 57 58 58 58 59 59 60 60 60 61 61 61 62 62 62 63 63 65 66 66 67 67 67 68 68 68 69 69 69 71 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 79 79 79 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70 148 3 1 72 33 71 74 155 3 1 75 32 77 80 161 3 1 77 9 75 83 165 3 1 82 35 81 86 168 3 1 85 34 87 88 175 3 1 89 37 91 94 186 3 1 92 38 90 95 190 3 1 98 40 100 110 202 3 1 99 39 107 112 203 3 1 101 41 103 105 206 3 1 102 42 104 109 207 3 1 113 47 106 120 219 3 1 114 43 118 122 218 3 1 115 44 117 124 220 3 1 123 45 126 127 234 3 1 129 50 132 135 251 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 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14.7542 10.6247 14.6944 10.099 15.529 13.7654 9.2046 15.4692 16.4233 8.6206 11.9456 9.494 7.7173 8.6275 6.7878 9.6274 7.7322 9.5404 11.1732 6.0036 8.1405 7.8642 8.3701 11.0722 9.5255 7.2963 9.6014 10.4029 8.6016 6.3515 5.0741 9.6893 11.3374 7.4847 6.9167 9.1144 5.5952 7.8614 6.1603 8.0498 5.5924 4.6505 3.3604 4.6476 13.0474 8.9945 5.7807 3.8913 3.976 2.4003 19.3815 21.485 20.9886 21.0197 21.4971 19.4095 20.2025 17.6082 21.202 21.0902 17.7496 18.5931 18.8327 17.091 22.2443 21.5482 14.451 21.5985 22.2946 15.0855 15.5045 20.8572 20.4292 13.8159 13.3969 13.7992 20.702 14.175 14.594 12.4187 21.2733 20.635 20.0338 12.9054 12.4864 18.8792 18.2561 22.0915 11.0231 11.057 24.3106 10.8721 12.524 13.5974 18.6681 18.4034 17.5675 15.186 14.4479 14.0913 15.8278 9.5202 15.566 8.7784 9.574 16.088 15.4321 14.8503 16.146 16.9779 16.7007 9.5866 12.5669 8.0548 12.2949 10.1061 9.6973 7.5872 8.9294 7.113 6.3244 10.1402 9.4407 9.1379 9.0149 11.0352 11.6083 5.6783 6.4669 7.1795 9.0072 10.143 9.934 10.7209 7.4946 8.6384 9.602 6.6535 5.8707 5.3994 4.6108 9.2608 10.2893 11.8063 11.0194 7.3856 8.5729 8.8125 9.656 5.2933 6.0761 6.1426 7.1342 6.8568 8.4814 7.9599 8.0554 8.869 4.3801 12.0145 7.4298 7.9513 5.4756 6.9344 4.9496 4.1668 3.3084 4.0109 2 2.6664 14.4024 13.7245 2.6388 2.6766 9.7686 8.7139 4.5066 13.7857 6.8422 7.1944 1.7825 -3.2044 -2.508 5.2348 4.3688 -0.1949 -3.0568 3.2953 -4.4804 5.0081 0.4205 2.1524 6.4255 -4.0625 8.3097 -2.2412 8.4144 -0.0471 1.3365 3.2609 -2.188 0.6308 8.1133 6.6089 -4.6216 -6.2562 -2.3277 -6.9137 -9.8567 -1.5826 1.1103 -3.2545 4.0619 -3.432 6.4366 -2.0648 -7.4978 7.5621 0.4599 7.1197 -0.0212 2.1833 4.8771 -2.6574 6.6389 -4.9478 -0.8147 2.8522 0.9622 3.1271 -7.5662 -3.964 0.7104 2.8519 2.3204 -8.3192 -8.55 4.4704 -9.5304 -9.9315 -0.7649 -1.0604 -2.0544 -2.3765 0.1425 -2.2844 -2.8477 2.1075 -3.7211 2.1225 3.102 -3.4916 -3.5514 1.264 -4.5509 4.9563 -5.0248 5.482 1.279 -6.0243 5.7564 -3.1372 -2.6766 6.4815 -6.4982 6.9749 -3.1895 7.3542 7.8625 7.592 -1.3217 8.5902 -0.471 9.1411 7.443 -0.9183 10.1393 8.6938 -1.0211 6.6328 -1.5081 1.4657 4.0186 1.8345 4.0336 0.4658 1.441 5.9976 1.2139 3.1452 -1.6752 -0.3674 7.1197 2.4409 -3.3116 5.7655 3.4023 5.7505 -2.9836 1.5828 3.4274 3.7584 -4.2937 -5.9299 4.892 -3.6378 -6.2578 -6.5841 -7.24 -8.2204 -3.3098 1.331 -7.8924 3.4832 -7.5679 -9.2025 -8.5466 -9.543 -9.1751 -0.4549 -1.1168 -0.4523 -2.6588 -1.9805 -2.6955 -2.9386 -3.4359 1.0087 1.6562 -4.0231 -4.2626 -3.4192 -3.8412 2.3432 2.7314 -3.9558 1.0433 0.6551 -5.1396 -4.4616 4.2884 4.7869 -4.4361 -5.1141 -4.0384 4.8622 -6.613 -5.935 -2.1541 6.5001 7.1012 6.463 -5.9095 -6.5875 6.927 7.1354 5.334 -3.7752 -2.593 0.4298 -2.5193 -7.7915 -7.8237 7.5769 8.4128 8.1481 8.0369 9.1591 8.4462 8.1776 -0.2488 8.5222 -1.3686 -1.4162 10.1764 10.7582 10.1022 8.1393 8.4164 9.2483 -0.1424 7.6861 -0.7675 6.1205 -1.6066 -0.9224 2.0719 4.5602 2.3623 2.2465 4.382 4.6248 0.2968 2.0318 6.6021 5.556 0.6861 0.802 -2.7026 2.1006 5.4635 2.9968 2.8701 4.8678 -2.8607 7.0232 -2.4421 -2.5922 2.1106 1.9947 3.8755 3.2714 4.164 4.2906 -5.5243 5.194 4.3505 4.5901 -4.1793 -4.0291 -4.7445 -1.3322 -0.7776 -6.2486 -5.6457 2.5833 3.4173 0.3488 2.515 -7.2492 -7.8521 -7.6115 -7.7695 -7.3509 -7.5011 -3.7607 -4.5729 0.9391 0.097 3.0726 2.2398 2.5491 -7.7479 -8.7533 -8.9556 -9.8637 4.6912 -10.1393 -9.1248 -9.2276 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 55 55 59 59 60 66 67 72 75 77 82 85 89 92 98 99 101 102 113 114 115 123 129 136 136 138 137 138 61 68 69 74 80 9 86 88 91 95 110 107 103 104 47 118 124 126 132 137 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 33 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 31 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C00000000000000000000000018000001E04100800000D3CE5D606AF9817C99200A80115F77C0000802DB112A0015181B8700882781E40D9219440000EB602D04021BD1F020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[50-amino-40-[[4-amino-1-[[4-amino-1-[[2-amino-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-(4-aminobutyl)-47-(2-amino-2-oxo-ethyl)-34,37-bis(3-guanidinopropyl)-19-(1-hydroxyethyl)-25-isobutyl-7,22,31-trimethyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[50-amino-40-[[[5-amino-1-[[5-amino-1-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-oxomethyl]-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-19-(1-hydroxyethyl)-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[50-amino-40-[[5-amino-1-[[5-amino-1-[[1-amino-3-(1<I>H</I>-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-19-(1-hydroxyethyl)-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.0<SUP>9,13</SUP>]tetrapentacontan-16-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[50-amino-40-[[5-amino-1-[[5-amino-1-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-19-(1-hydroxyethyl)-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[50-azanyl-40-[[5-azanyl-1-[[5-azanyl-1-[[1-azanyl-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-4-(4-azanylbutyl)-47-(2-azanyl-2-oxidanylidene-ethyl)-34,37-bis(3-carbamimidamidopropyl)-19-(1-hydroxyethyl)-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecakis(oxidanylidene)-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[50-amino-40-[[4-amino-1-[[4-amino-1-[[2-amino-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]-4-keto-butyl]carbamoyl]-4-(4-aminobutyl)-47-(2-amino-2-keto-ethyl)-34,37-bis(3-guanidinopropyl)-19-(1-hydroxyethyl)-25-isobutyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaketo-7,22,31-trimethyl-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YVIIHEKJCKCXOB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -13.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2025.8866089 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C79H131N31O24S4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2027.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)C(C)O)CCC(=O)O)C)CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC4=CN=CN4)C(=O)N)CCCNC(=N)N)CCCNC(=N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)C(C)O)CCC(=O)O)C)CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC4=CN=CN4)C(=O)N)CCCNC(=N)N)CCCNC(=N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2025.8866089 138 19 0 19 0 0 0 0 1 -1