23725064 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 16 16 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 11 12 12 12 13 13 13 14 14 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 31 31 31 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 42 42 42 43 43 44 45 46 46 48 48 48 49 49 49 50 50 52 52 53 53 53 54 54 55 55 56 57 57 58 60 60 61 61 62 62 63 63 64 65 66 66 67 67 67 68 68 69 69 71 71 72 72 73 73 74 74 75 76 76 77 77 78 78 79 79 80 2 46 55 30 32 33 41 47 51 59 65 70 147 25 30 91 24 32 92 28 41 95 33 39 104 38 51 112 44 45 113 47 48 119 43 124 125 49 65 127 56 63 130 59 139 140 66 143 144 26 30 81 27 33 82 29 83 84 36 37 85 31 32 86 35 87 88 34 89 90 40 44 43 93 94 96 97 98 99 100 101 41 42 102 46 47 103 45 50 52 105 106 107 108 109 54 110 111 53 59 114 51 55 115 57 116 60 61 56 117 118 58 120 121 122 62 58 123 126 68 128 69 129 64 131 64 71 72 66 67 132 73 133 134 70 135 70 136 74 137 75 138 76 77 75 141 142 78 145 79 146 80 148 80 149 150 1 1 1 2 2 2 2 2 2 2 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 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 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 24 13 26 30 81 3 1 25 12 27 33 82 3 1 28 14 31 32 86 3 1 38 16 41 42 102 3 1 39 15 46 47 103 3 1 48 18 53 59 114 3 1 49 20 51 55 115 3 1 66 23 65 67 132 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 8.028 8.8941 6.296 9.7601 4.564 13.2242 4.564 12.3582 3.6979 12.3582 16.6883 6.296 8.8941 11.4922 6.296 11.4922 7.9042 5.43 7.7686 10.6261 4.4691 2.6979 10.6261 8.028 5.43 8.3702 4.564 10.6261 7.7273 7.162 10.4525 9.7601 5.43 9.5128 8.0694 4.564 3.6979 12.3582 6.296 9.2396 12.3582 13.2242 7.4266 8.6891 8.2402 7.162 5.43 4.564 10.6261 9.7681 11.4922 14.0902 4.564 7.7692 9.7601 4.064 9.2971 8.2976 3.6979 14.0902 14.9563 3.0752 3.732 2.866 11.4922 11.4922 12.3582 14.9563 15.8223 15.8223 3.732 2 12.3582 2.866 2 11.4922 13.2242 11.4922 13.2242 12.3582 8.6107 5.43 8.7687 8.9071 4.027 11.134 7.3288 7.1904 11.0725 10.5601 6.296 9.431 8.4679 8.6063 11.4922 3.944 4.564 5.184 4.0079 3.161 3.3879 12.3582 5.7591 6.916 13.6227 12.8257 7.028 6.8896 8.6686 7.5606 6.7635 11.1821 7.475 5.1009 10.0892 10.3877 5.1466 3.9651 5.9669 7.1495 9.3616 10.1586 9.6247 7.37 8.3792 8.0056 10.0892 13.5533 14.9563 5.0757 2.6612 11.4922 12.5702 12.9688 14.9563 16.3592 4.269 1.4631 2.3879 2.3879 2.866 1.4631 10.6261 10.0892 10.9552 13.7611 17.2252 10.9552 13.7611 12.3582 0.4426 0.9426 -1.5574 -3.5574 -0.5574 -2.5574 0.4426 0.9426 0.9426 1.9426 -2.5574 -2.5574 -2.0574 -2.5574 -0.5574 -0.5574 -0.6772 1.9426 -6.9086 1.9426 5.2164 1.9426 3.9426 -2.5574 -2.0574 -3.497 -2.5574 -2.0574 -4.2631 -2.0574 -1.0726 -2.5574 -1.0574 -0.7306 -5.2028 -3.5574 -2.0574 -1.0574 0.4426 0.2252 -2.0574 -0.5574 -5.9689 -1.2872 0.2584 0.9426 0.9426 2.4426 0.9426 1.0742 0.4426 -1.0574 3.4426 1.1406 0.4426 4.3086 1.9563 1.9895 1.9426 -2.0574 -0.5574 4.4117 5.8835 5.3835 2.4426 3.4426 3.9426 -2.5574 -1.0574 -2.0574 6.8835 5.8835 4.9426 7.3835 6.8835 5.4426 5.4426 6.4426 6.4426 6.9426 -2.7694 -2.6774 -3.972 -3.187 -2.8674 -1.7018 -3.7882 -4.5731 -1.0726 -0.462 -3.1774 -1.7474 -5.6778 -4.8928 -3.1774 -3.5574 -4.1774 -3.5574 -1.5204 -1.7474 -2.5943 -0.4374 0.1326 -0.5574 -0.0824 -0.0824 -5.4939 -6.2789 -1.9068 1.4176 1.4176 -1.0943 -1.1246 2.7526 1.2526 1.0536 3.2306 3.2821 2.2526 1.1611 -0.0323 -0.0323 2.4827 -7.3835 -7.0162 2.5364 2.2526 -2.3674 0.0626 5.3443 3.9502 4.0626 3.36 4.0503 -3.1774 -0.7474 7.1935 5.5735 1.4057 2.4796 8.0035 7.1935 4.5626 3.6326 5.1326 5.1326 -2.2474 6.7526 6.7526 7.5626 8 8 8 8 3 3 3 8 8 3 3 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 17 17 21 21 24 25 28 34 34 38 39 40 40 45 48 49 50 52 52 54 56 57 60 61 62 63 63 64 66 68 69 71 72 73 73 74 76 77 78 79 44 45 56 63 26 27 31 40 44 42 47 45 50 54 53 20 57 60 61 58 62 58 68 69 64 64 71 72 23 70 70 74 75 76 77 75 78 79 80 80 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 00000371F07FFC00600000000000000000000000000162C000003060C180000000005801FE00001E04100800000D2CC5DE04BEC6F2C99200A8033577540082802031222008D9A1BE6C980866F2C2D1B394700864D611C8D8079CC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-(4-aminobutyl)-N-[2-amino-1-(1H-indol-2-ylmethyl)-2-oxo-ethyl]-19-[(2-amino-3-phenyl-propanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-(4-aminobutyl)-N-[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-19-[(2-amino-1-oxo-3-phenylpropyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-(4-aminobutyl)-<I>N</I>-[1-amino-3-(1<I>H</I>-indol-2-yl)-1-oxopropan-2-yl]-19-[(2-amino-3-phenylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1<I>H</I>-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-(4-aminobutyl)-N-[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-19-[(2-amino-3-phenylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-(4-azanylbutyl)-N-[1-azanyl-3-(1H-indol-2-yl)-1-oxidanylidene-propan-2-yl]-19-[(2-azanyl-3-phenyl-propanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 10-(4-aminobutyl)-N-[2-amino-1-(1H-indol-2-ylmethyl)-2-keto-ethyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pentaketo-19-(phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GAWXLRUZZFSQON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1130.48301420 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C57H70N12O9S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1131.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CC7=CC=CC=C7N6)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CC7=CC=CC=C7N6)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 401 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1130.48301420 80 8 0 8 0 0 0 0 1 -1