70687274 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 16 16 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 10 11 11 12 13 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 35 35 36 36 36 38 38 38 39 39 39 40 40 40 41 41 41 42 42 44 44 44 45 45 46 47 49 49 50 50 50 51 51 52 52 52 53 53 54 54 54 56 56 57 57 58 58 59 59 60 62 62 63 63 64 64 65 66 67 67 67 68 68 68 69 69 70 70 71 71 72 72 74 74 75 75 76 78 78 79 79 80 80 81 81 82 83 83 83 83 2 49 57 33 34 37 43 48 55 61 73 149 77 152 77 84 157 84 26 34 93 30 33 96 27 43 97 37 40 108 46 47 114 41 55 117 48 50 121 45 128 129 52 135 136 61 67 137 65 66 138 28 33 85 29 34 86 31 87 88 38 39 89 32 37 90 36 91 92 35 94 95 42 46 45 98 99 100 101 102 103 104 105 44 48 106 43 49 107 47 51 53 109 110 111 112 113 56 115 116 57 61 118 59 119 54 55 120 63 64 58 122 123 60 124 125 126 62 66 60 127 130 65 69 70 131 71 132 72 133 68 77 134 75 139 140 74 141 73 142 73 143 76 144 76 145 78 79 146 80 147 81 148 82 150 82 151 153 84 154 155 156 1 1 1 2 2 2 2 2 2 2 1 1 1 1 2 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 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 26 15 28 33 85 1 1 27 17 29 34 86 1 1 30 16 37 32 90 2 1 40 18 44 48 106 1 1 41 20 49 43 107 2 1 50 21 57 61 118 1 1 52 23 54 55 120 1 1 67 24 77 68 134 2 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 10.3997 9.5336 5.2035 8.6676 4.3375 12.1317 6.9356 12.9978 7.8016 5.2035 8.6676 7.8016 10.3997 9.5336 7.8016 6.0695 10.3997 6.0695 2.3966 12.1317 7.8016 5.2035 13.8638 9.5336 16.6707 6.9356 9.5336 6.9356 9.5336 5.2035 6.0695 4.3375 6.0695 8.6676 3.4715 6.0695 5.2035 8.6676 9.5336 6.0695 11.2657 2.5637 11.2657 5.2035 5.2035 3.3684 1.8958 6.9356 10.3997 8.6676 2.253 13.8638 5.2035 14.7298 12.9978 0.9173 9.5336 15.5958 1.2745 0.6067 8.6676 16.5036 4.3375 6.0695 17.1715 15.6989 9.5336 10.3997 16.8143 4.3375 6.0695 18.15 5.2035 17.7928 10.3997 18.4606 8.6676 11.2657 9.5336 11.2657 9.5336 10.3997 8.6676 9.5336 7.4725 10.0706 7.1476 7.5462 10.1537 5.2035 5.8575 5.459 7.8016 3.939 4.736 6.6065 10.3997 6.2816 6.6801 8.9776 8.1307 8.3576 10.1537 9.5336 8.9136 5.5326 11.8026 6.6065 4.5929 4.9915 4.9915 4.5929 3.8299 2.1464 9.7891 10.1876 12.1317 8.1307 2.6671 13.3268 7.8016 14.3313 15.1283 0.5033 10.1442 9.7457 1.0819 4.6666 5.7405 0 3.8006 6.6065 15.2374 10.0706 14.4007 13.3268 10.0706 16.9209 10.6117 11.0103 16.4002 3.8006 6.6065 18.564 17.9854 19.0673 11.8026 8.9967 4.6666 11.8026 8.9967 8.1307 10.3997 8.9776 8.1307 8.3576 10.9366 7.31 7.81 4.31 3.31 7.81 4.31 10.31 4.81 10.81 13.31 13.31 11.81 19.4289 17.9289 4.81 5.81 4.31 7.81 7.5079 6.31 8.81 0.31 7.31 10.81 7.5079 4.31 4.81 3.31 5.81 6.31 2.81 5.81 4.81 4.31 6.31 1.81 7.31 6.31 6.81 8.81 5.81 5.9049 4.81 9.31 1.31 7.2987 6.6492 9.31 6.31 9.31 4.9544 6.31 10.31 5.81 5.81 6.443 8.81 6.31 4.7482 5.4924 10.31 5.9049 10.81 10.81 6.6492 7.2987 11.81 12.31 4.9544 11.81 11.81 6.443 12.31 4.7482 13.31 5.4924 12.31 13.81 13.81 14.81 14.81 15.31 19.4289 18.9289 4 5.12 2.7274 3.4177 5.81 5.69 3.3926 2.7023 5.43 5.335 5.335 6.12 3.69 1.2274 1.9177 6.8469 6.62 5.7731 6.81 7.43 6.81 8.5 5.5 7.5 9.4177 8.7274 1.8926 1.2023 7.7128 8.0752 6.4177 5.7274 6.93 9.62 4.4929 6.62 8.19 5.335 5.335 6.9044 8.7023 9.3926 4.1588 0 0 5.3646 10.5 10.5 7.7128 11.5 7.62 7.62 10.5 8.0752 11.7274 12.4177 4.4929 12.12 12.12 6.9044 4.1588 5.3646 13.5 13.5 13.62 15.12 15.12 13.62 15.93 19.9659 19.7389 18.892 19.1189 8 8 8 8 5 6 6 8 8 5 6 8 8 8 6 8 5 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 19 19 25 25 26 27 30 35 35 40 41 42 42 47 50 51 52 53 53 56 58 58 59 62 62 63 64 65 67 69 70 71 72 74 75 75 78 79 80 81 46 47 65 66 28 29 32 42 46 44 20 47 51 56 61 59 23 63 64 60 62 66 60 65 69 70 71 72 24 74 73 73 76 76 78 79 80 81 82 82 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00600000000000000000000000000162C000003060C180000000005801FE00001E04100800000D2CC5DE04BECEF2C99200A80335F75C0082802031222008D9A1BE6C980A66F2C291B394700864D611D8D80798C9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;(2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-16-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;(2R)-2-[[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;(2<I>R</I>)-2-[[(4<I>R</I>,7<I>S</I>,10<I>R</I>,13<I>S</I>,16<I>S</I>,19<I>R</I>)-13-(4-aminobutyl)-19-[[(2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1<I>H</I>-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;(2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-azanylbutyl)-19-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-16-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonylamino]-3-phenyl-propanoic acid;ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid;(2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-(4-hydroxybenzyl)-10-(1H-indol-3-ylmethyl)-16-isopropyl-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]amino]-3-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C57H69N11O10S2.C2H4O2/c1-32(2)49-56(76)62-43(18-10-11-23-58)51(71)64-45(27-36-29-61-42-17-9-7-15-39(36)42)53(73)63-44(24-34-19-21-37(69)22-20-34)52(72)67-47(54(74)65-46(57(77)78)25-33-12-4-3-5-13-33)30-79-80-31-48(55(75)68-49)66-50(70)40(59)26-35-28-60-41-16-8-6-14-38(35)41;1-2(3)4/h3-9,12-17,19-22,28-29,32,40,43-49,60-61,69H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H,62,76)(H,63,73)(H,64,71)(H,65,74)(H,66,70)(H,67,72)(H,68,75)(H,77,78);1H3,(H,3,4)/t40-,43-,44-,45+,46+,47-,48-,49-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KPOAFXXBILLWJW-PGQKQTJTSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1191.48815915 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C59H73N11O12S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1192.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CC2=CNC3=CC=CC=C32)N)C(=O)NC(CC4=CC=CC=C4)C(=O)O)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)CCCCN.CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)O)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)CCCCN.CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 433 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1191.48815915 84 8 8 0 0 0 0 0 2 -1