71481192 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 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 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 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 38 38 38 39 39 40 40 40 41 41 41 41 42 42 43 43 43 44 44 44 45 45 45 46 46 46 49 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 59 59 59 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 69 69 69 70 70 70 71 71 71 72 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1 42 16 41 68 131 1 1 44 18 49 58 134 1 1 46 20 52 61 138 1 1 51 22 54 66 144 1 1 53 21 63 64 147 1 1 55 19 71 74 150 1 1 69 25 76 79 173 1 1 72 23 78 93 178 1 1 81 28 89 85 193 2 1 100 27 102 115 221 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 10.3351 8.4247 18.7065 21.9526 11.4067 23.6455 17.0136 8.6423 12.0745 26.8917 5.3961 13.7674 3.7032 27.8702 9.7138 18.3493 9.7603 20.6635 8.6888 23.2883 10.7854 25.6025 7.3531 15.7244 13.4102 8.8284 5.0389 28.2274 13.6278 22.8846 22.7135 28.9999 12.8354 6.2816 2.4141 2.8178 29.8272 8.0675 9.046 10.071 17.0601 17.3708 7.3996 19.9956 11.0495 22.3098 9.3566 9.4032 20.3063 7.7568 24.9347 21.9992 10.1175 25.2453 8.9995 11.3602 17.7279 19.0171 21.2848 25.0391 21.642 22.667 9.139 10.4282 16.0816 23.9562 6.4211 16.7029 12.4317 12.3387 9.978 6.6853 21.5955 8.3316 8.8284 12.1211 22.3563 6.9959 11.7639 17.4173 27.2489 25.7834 24.0886 12.7889 26.581 7.8821 6.3281 12.6493 26.9382 10.2886 15.0566 22.574 5.7068 23.0242 9.412 7.8821 14.0781 12.4782 6.6388 4.0604 27.606 3.7498 7.0161 27.3968 11.2671 9.6208 2.7712 13.1461 7.0161 5.9709 28.5948 28.2629 6.1501 2.4606 3.3926 6.1501 28.538 11.5778 9.9314 26.5308 10.91 28.2629 3.1284 29.5165 26.5308 27.3968 8.4815 9.6526 10.4851 16.8675 17.5634 7.926 7.1684 19.803 10.3205 11.0701 11.6633 22.7239 20.2857 19.6925 7.1675 7.5642 8.3461 24.7421 21.4522 21.6166 9.9249 25.7332 24.6262 9.4135 11.3396 10.7464 18.2749 18.1105 18.5419 9.1537 20.4709 21.3054 21.8986 25.6284 8.0821 23.4809 23.2139 23.0496 9.1184 8.5252 15.9537 15.4749 16.2095 6.2933 5.8144 6.549 12.8458 12.3592 12.9525 9.9985 10.5918 7.2919 21.5749 20.9816 10.5928 25.4099 11.5741 11.7385 21.8094 21.9738 7.5428 7.3785 16.828 17.2247 18.0066 7.1605 27.4415 26.1975 26.2449 25.3694 24.2812 23.4993 23.896 13.3358 13.1715 15.5318 5.7812 5.9455 12.6288 12.0355 13.6028 26.3913 26.5556 15.5829 14.8253 22.5945 23.1878 23.5711 23.4067 10.032 11.9313 12.0957 7.1857 7.0213 4.253 9.021 5.2315 3.7703 4.3636 28.6414 7.0161 11.6812 9.0141 2.7507 2.1574 13.693 13.5286 7.0161 5.424 5.5884 28.9048 13.8205 14.0419 23.4913 22.4706 5.6132 1.9137 2.078 23.1276 22.1068 29.6066 5.6132 12.1845 9.5174 25.9939 11.1026 28.7998 3.6754 3.511 13.2495 12.2287 5.8675 6.8882 29.5371 30.1304 25.9939 27.3968 2 2.2214 3.2318 2.2111 30.4339 29.4131 4.7302 1.6724 -5.8963 -4.3271 -0.3543 -7.5105 -2.7128 7.9136 -1.0986 -5.9413 6.3444 -4.282 9.5279 -5.7351 2.8291 -4.2014 0.1838 -5.4838 5.2683 -5.8157 -2.2553 -7.0981 6.7569 -3.8696 -2.5872 -4.2772 8.0392 -7.4299 3.654 -1.4755 -10.3621 -10.1357 -7.1336 11.8413 8.3711 4.031 -5.3227 3.3672 3.5734 1.1343 -5.3582 -4.4077 4.1115 -4.7395 1.3405 -6.0219 4.524 1.8786 -3.789 2.4167 -6.3538 -6.9724 -1.511 -5.4032 6.2188 2.291 -6.1025 -4.9457 -3.5828 -4.4248 -5.2776 -7.7167 -1.7172 -0.5605 -5.5644 -6.56 3.9053 -3.6634 -2.7934 2.4973 6.425 7.5012 -2.6323 6.9631 -2.6678 -3.7439 -8.6672 8.4517 -2.0491 -7.053 -7.6362 -3.7569 -4.1141 -4.4882 -6.8919 -2.9725 9.196 3.4478 -8.5867 7.3755 -3.1253 -2.426 7.295 -9.4116 -3.4725 -3.9725 -3.3315 -5.4388 10.1465 7.833 -9.331 6.8825 -2.4725 -10.3028 7.5817 8.1198 6.6763 -6.1831 -4.4725 10.8908 -9.2279 -10.8028 -2.9725 5.7258 8.5773 -3.9725 -6.4794 8.5323 9.0703 -10.8028 9.2766 -11.8028 4.9815 -6.2732 -11.8028 -12.3028 2.9058 3.7013 0.6728 -5.9475 -3.8183 4.4392 4.6868 -5.3288 2.957 0.7209 1.2532 -6.4834 -3.1694 -3.7016 2.6093 1.8274 2.2241 -6.9431 -6.6804 -7.4603 -2.1004 -5.7858 -5.3697 5.7573 2.9107 2.3784 -6.3945 -5.6146 -3.6121 0.0559 -6.0732 -4.2024 -3.6701 -4.6174 5.1404 -5.2264 -8.0087 -7.2288 -1.0976 -1.6299 -4.9577 -5.6923 -6.1711 4.512 3.7774 3.2986 -3.2549 1.8776 2.4099 5.8053 6.3376 7.629 -2.0126 -2.5449 -2.8446 -7.6874 -3.4519 -4.2318 -8.3752 -9.1552 8.1597 8.9396 -6.8604 -7.6423 -7.2456 6.1675 -7.0468 -4.2184 -3.3428 -3.2954 -3.5248 -3.9215 -4.7034 -4.7802 -4.0003 -4.4589 9.488 8.7081 4.0674 3.5351 -1.9979 -8.2947 -9.0746 -2.7976 -2.55 -3.0457 -2.5134 -9.7036 -8.9236 -3.4725 -5.1467 -5.9267 9.8545 10.6344 8.4224 -4.8666 8.6286 6.2628 6.7952 -7.8914 -1.8525 7.1203 7.992 7.296 6.7636 -6.4751 -5.6952 -5.0925 11.1828 10.4029 -8.691 4.2433 3.1925 -1.3477 -1.0141 -2.6625 6.0178 5.2379 -10.8235 -10.4899 -10.2636 -4.2825 8.6601 9.5318 -10.4928 9.8659 -12.1128 4.6894 5.4694 -7.595 -7.2614 12.3028 11.9692 -6.8929 -6.3606 -12.1128 -12.9228 8.8326 7.7818 3.5695 3.9031 -5.1948 -4.8612 8 8 8 8 5 5 6 6 5 6 5 6 5 6 5 6 8 8 5 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 26 26 32 32 38 39 40 41 42 44 46 51 53 55 69 72 75 75 81 86 86 90 90 96 100 101 101 103 104 104 105 106 109 112 113 118 119 120 122 125 95 96 111 112 50 15 17 65 16 18 20 22 21 19 25 23 86 95 28 96 103 105 106 109 27 104 111 113 112 120 118 119 116 122 116 121 121 125 126 126 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000162C000003060C000000000005801FE00001E00100000000D28C19E043EC0F2C99000A8033577540082802031022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2-aminoacetyl)amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-(glycylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C89H143N23O14/c1-7-55(5)76(111-82(119)68(38-20-26-44-94)104-81(118)67(37-19-25-43-93)105-84(121)70(46-54(3)4)108-86(123)72(102-74(113)50-96)48-58-51-98-62-32-14-12-30-60(58)62)88(125)100-53-75(114)101-65(35-17-23-41-91)79(116)109-73(49-59-52-99-63-33-15-13-31-61(59)63)87(124)107-69(39-21-27-45-95)83(120)112-77(56(6)8-2)89(126)110-71(47-57-28-10-9-11-29-57)85(122)106-66(36-18-24-42-92)80(117)103-64(78(97)115)34-16-22-40-90/h9-15,28-33,51-52,54-56,64-73,76-77,98-99H,7-8,16-27,34-50,53,90-96H2,1-6H3,(H2,97,115)(H,100,125)(H,101,114)(H,102,113)(H,103,117)(H,104,118)(H,105,121)(H,106,122)(H,107,124)(H,108,123)(H,109,116)(H,110,126)(H,111,119)(H,112,120)/t55-,56-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FJQXPDQGYUXMKO-FSEAFIORSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1758.11848633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C89H143N23O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1759.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 635 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1758.11848633 126 14 14 0 0 0 0 0 1 -1