71508528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 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 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 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 1 1 1 1 1 1 1 1 1 1 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 5 6 7 8 9 10 11 12 13 13 14 14 15 16 17 18 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 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 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1 1 129 44 139 124 282 2 1 130 45 131 132 281 1 1 137 46 143 140 293 2 1 67 63 178 77 76 192 1 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 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4.5981 16.3652 11.0664 11.1704 3.4179 4.1878 18.5228 19.3567 19.0857 16.7369 16.5546 17.4123 9.6199 9.5158 18.2563 2 2.5369 10.8403 10.9443 16.1975 16.6316 12.8624 11.8703 2.2756 2.5535 18.5101 10.0499 9.198 18.1517 15.3496 20.6454 19.8494 18.0669 15.2648 30.227 30.27 29.8359 29.2836 21.1957 32.8801 30.6304 29.3305 28.6789 28.0922 27.5873 27.405 28.2627 32.4125 28.6344 34.9285 22.8605 29.4731 33.1339 34.6014 34.2396 16.0511 27.5189 27.9531 31.2037 31.0214 31.879 25.4937 23.6992 22.3261 22.9777 23.5644 36.307 26.3848 36.7695 33.3035 37.8567 25.1667 24.8049 34.4285 37.5595 34.8505 37.3457 36.9116 36.416 29.6301 28.5577 26.2152 36.2627 37.3922 38.2261 37.9552 -0.4652 0.392 -0.0133 -1.3794 1.572 -4.3794 -8.5108 -7.1612 2.1166 -8.109 4.7492 5.2938 10.6503 7.0176 8.7429 9.9228 7.9263 7.5622 8.1983 5.5657 8.6523 5.8377 7.1082 -1.0606 -2.1382 -0.3794 1.4813 -2.3794 -7.0524 3.5692 -4.8794 -7.848 2.6206 4.6585 -3.8794 -9.8263 -6.2242 6.7464 -12.9997 6.3831 8.3796 7.2903 9.0149 7.0184 8.6515 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-3.0694 -5.317 -5.7155 -2.0694 -6.5388 -6.1326 3.5541 2.8857 1.2283 0.538 -5.3495 -4.7243 -3.5694 -4.3543 -4.3543 -4.9876 4.1395 -7.6671 -7.5388 -7.005 -6.3094 4.1884 -4.7658 -4.972 -2.9044 -2.9044 -5.1166 2.013 2.7032 3.9413 -6.5967 -6.3904 -7.3561 5.4836 5.2127 4.3788 4.5019 5.3595 5.5418 -4.3543 -4.3543 -8.28 3.1303 3.7988 -5.214 -5.4203 -9.1081 -9.8984 1.5881 -2.9044 -2.9044 3.2406 2.3106 4.94 -10.9462 -10.156 -7.045 -6.8387 1.2008 1.4718 2.3057 2.1826 1.3249 1.1426 -10.8253 -11.6156 5.9203 -3.5694 -4.4994 -12.6635 -11.8732 6.7313 6.0628 -9.9072 -10.3182 -6.6626 -5.6254 7.3656 -13.5725 -12.9188 7.9176 7.7707 7.3322 7.2905 9.5353 9.3885 9.1712 9.7566 10.4251 10.6239 5.7639 8.1888 7.7604 11.3173 11.904 11.2524 10.2615 9.4039 9.2216 6.8524 6.4642 8.4864 7.0929 7.0088 9.634 10.6749 9.9647 10.9318 5.8226 5.1541 7.4469 6.5893 6.407 6.4898 7.6375 5.4426 4.8559 5.5075 8.9892 6.0359 9.6926 6.3985 11.0281 8.6783 7.9682 12.1904 13.0236 13.7545 7.1233 7.7918 14.1711 4.0129 3.9567 9.2714 5.8626 5.1939 5.4648 6.2987 8 8 5 5 6 6 6 6 6 5 6 6 8 8 8 8 8 8 6 5 6 5 5 6 8 8 6 8 8 8 8 8 8 47 47 50 54 62 68 69 71 79 88 94 107 110 110 112 113 115 116 117 121 127 128 129 130 133 133 137 138 138 141 145 147 148 141 142 55 25 64 82 30 78 85 34 32 38 112 113 115 116 119 119 41 43 14 42 44 45 138 142 46 141 145 147 148 150 150 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C0000030600000000000005801F400001E00100800000DBCE19E063EC6F3C99200A8033577540082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]-N-[(1S)-1-(hydroxymethyl)-2-[[(1S)-2-[[2-[[(1S)-1-[(4-hydroxyphenyl)methyl]-2-[[(1S)-3-methyl-1-[[(1S)-3-methyl-1-[[2-oxo-2-[(2S)-2-[[(3S,6S,9S,12S,16Z,21S)-3,6,9-tris(4-aminobutyl)-21-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-12,21-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamoyl]butyl]carbamoyl]butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-[oxo-[[(3S,6S,9S,12S,16Z,21S)-3,6,9-tris(4-aminobutyl)-21-[[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-oxomethyl]-12,21-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacycloheneicos-16-en-12-yl]amino]methyl]-1-pyrrolidinyl]ethyl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]butanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-3-hydroxy-1-[[(2<I>S</I>)-1-[[2-[[(2<I>S</I>)-3-(4-hydroxyphenyl)-1-[[(2<I>S</I>)-4-methyl-1-[[(2<I>S</I>)-4-methyl-1-oxo-1-[[2-oxo-2-[(2<I>S</I>)-2-[[(3<I>S</I>,6<I>S</I>,9<I>S</I>,12<I>S</I>,16<I>Z</I>,21<I>S</I>)-3,6,9-tris(4-aminobutyl)-21-[[(2<I>S</I>)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-12,21-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-3-hydroxy-2-[[(2<I>S</I>)-3-(1<I>H</I>-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(3S,6S,9S,12S,16Z,21S)-3,6,9-tris(4-aminobutyl)-21-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-12,21-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]butanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[2-oxidanylidene-2-[(2S)-2-[[(3S,6S,9S,12S,16Z,21S)-3,6,9-tris(4-azanylbutyl)-21-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]carbamoyl]-12,21-dimethyl-2,5,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[2-(methylamino)ethanoylamino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-(4-hydroxybenzyl)-2-keto-2-[[(1S)-1-[[(1S)-1-[[2-keto-2-[(2S)-2-[[(3S,6S,9S,12S,16Z,21S)-3,6,9-tris(4-aminobutyl)-21-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-2,5,8,11-tetraketo-12,21-dimethyl-1,4,7,10-tetrazacycloheneicos-16-en-12-yl]carbamoyl]pyrrolidino]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]ethyl]amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-methylol-ethyl]-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-indol-3-yl)-2-(sarcosylamino)propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C102H166N26O23/c1-58(2)47-72(87(138)112-56-83(135)128-46-28-35-79(128)97(148)127-102(10)41-23-15-13-12-14-22-40-101(9,99(150)123-68(85(108)136)31-18-24-42-103)126-96(147)71(34-21-27-45-106)117-88(139)69(32-19-25-43-104)116-89(140)70(124-100(102)151)33-20-26-44-105)118-90(141)73(48-59(3)4)119-92(143)75(50-63-36-38-65(131)39-37-63)114-82(134)55-111-86(137)61(7)113-95(146)78(57-129)122-93(144)77(52-80(107)132)120-91(142)74(49-60(5)6)121-98(149)84(62(8)130)125-94(145)76(115-81(133)54-109-11)51-64-53-110-67-30-17-16-29-66(64)67/h12-13,16-17,29-30,36-39,53,58-62,68-79,84,109-110,129-131H,14-15,18-28,31-35,40-52,54-57,103-106H2,1-11H3,(H2,107,132)(H2,108,136)(H,111,137)(H,112,138)(H,113,146)(H,114,134)(H,115,133)(H,116,140)(H,117,139)(H,118,141)(H,119,143)(H,120,142)(H,121,149)(H,122,144)(H,123,150)(H,124,151)(H,125,145)(H,126,147)(H,127,148)/b13-12-/t61-,62+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,84-,101-,102-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNKZSERNMFMKEM-SYMLQIECSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2124.26527048 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C102H166N26O23 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2124.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)NC2(CCCC=CCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCCN)CCCCN)CCCCN)(C)C(=O)NC(CCCCN)C(=O)N)C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)CNC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@]3(CCC/C=C\CCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCCN)CCCCN)CCCCN)(C)C(=O)N[C@@H](CCCCN)C(=O)N)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)CNC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 794 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2123.26191565 151 17 17 0 1 1 0 0 1 -1