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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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 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 1 1 1 1 27 28 31 35 81 3 1 28 14 27 34 82 3 1 29 15 30 33 83 3 1 36 16 43 46 93 3 1 37 18 39 42 96 3 1 45 17 47 52 111 3 1 58 19 63 64 127 3 1 65 21 71 75 136 3 1 66 22 70 73 137 3 1 70 8 66 77 141 3 1 72 23 74 78 143 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 9.2645 11.9965 6.5324 14.7286 15.1972 17.3267 12.4651 7.001 9.7331 9.7331 7.001 3.403 4.269 10.2645 7.5324 12.9965 16.9292 4.8004 14.1972 18.5041 11.4651 8.7331 6.001 3.403 2.5369 4.269 11.1305 11.1305 8.3985 8.3985 11.9965 9.2645 9.2645 11.9965 10.2645 13.8626 5.6664 11.9965 5.6664 9.2645 10.1305 6.5324 13.8626 4.8004 16.0632 14.7286 16.0632 14.7286 16.9292 4.8004 3.9344 15.1972 17.0323 17.837 18.0108 15.5946 14.7286 13.3312 16.3644 16.4606 15.5946 18.3215 12.4651 13.3312 10.5991 7.8671 16.4606 16.6751 17.6536 7.8671 9.7331 5.135 7.001 5.135 10.5991 4.269 8.7331 4.269 4.269 3.403 11.1305 10.5936 7.8615 8.1864 7.7879 12.6071 12.2086 10.8014 8.7276 9.9545 9.7276 10.5745 13.3256 8.0694 13.5335 5.1295 11.3765 11.9965 12.6165 5.8785 6.277 9.8845 9.2645 8.6445 9.8205 10.6675 10.4405 13.6505 13.252 4.8004 16.6001 15.8512 15.4526 17.4662 4.1804 4.8004 5.4204 4.2444 3.3974 3.6244 4.8004 5.3373 17.9649 14.7341 15.5946 14.1917 13.8681 19.1205 15.7578 16.9976 15.5946 18.9281 12.7112 13.3312 13.9512 11.136 8.404 16.261 12.0021 17.8462 7.8671 9.27 5.672 5.7456 5.3471 11.2097 10.8112 6.538 3.6584 4.0569 8.4231 9.27 9.0431 17.8636 4.8796 4.481 7.001 9.7331 2.866 2.5369 2 4.269 4.8059 -6.06 -3.56 -3.56 -6.06 0.94 -1.56 3.44 0.44 3.94 0.94 3.44 2.44 0.94 -4.56 -5.06 -5.06 1.94 -4.56 2.44 4.2719 1.94 2.44 1.94 5.44 6.94 6.94 -6.06 -5.06 -4.56 -3.56 -6.56 -3.06 -5.06 -4.56 -6.56 -4.56 -5.06 -7.56 -6.06 -2.06 -3.56 -4.56 -3.56 -6.56 2.44 -5.06 3.44 -3.06 3.94 -7.56 -6.06 1.94 4.9287 3.5349 5.1349 -3.56 -2.06 1.94 5.673 -3.06 -1.56 6.0855 2.44 0.94 2.44 1.94 -2.06 6.6236 6.8298 0.94 1.94 2.44 2.44 3.44 3.44 3.94 0.44 1.94 4.94 6.44 -6.68 -5.37 -4.25 -2.9774 -3.6677 -6.6677 -5.9774 -4.25 -2.75 -6.0231 -6.87 -7.0969 -4.25 -5.37 -5.37 -5.37 -7.56 -8.18 -7.56 -6.6426 -5.9523 -2.06 -1.44 -2.06 -4.0969 -3.87 -3.0231 -2.9774 -3.6677 -5.94 2.75 4.0226 3.3323 1.63 -7.56 -8.18 -7.56 -5.5231 -5.75 -6.5969 -3.94 -4.87 2.9282 2.75 -4.18 -1.75 1.63 4.205 5.5452 -3.37 -0.94 6.2133 0.94 0.32 0.94 2.75 1.63 7.085 1.63 7.4191 0.32 2.75 2.75 3.3323 4.0226 3.3323 4.0226 1.63 4.0477 3.3574 -0.0969 0.13 0.9769 -1.87 4.8323 5.5226 -0.18 4.56 2.13 7.56 6.63 7.56 6.63 8 8 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 3 8 8 8 8 3 3 8 3 3 20 20 27 28 29 36 37 45 48 48 49 49 53 53 55 56 57 58 59 60 61 62 65 66 68 70 72 54 55 35 34 30 43 18 47 56 57 53 54 55 59 62 60 61 64 68 67 67 69 75 73 69 8 74 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 33 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC0000000000000000000000000000016000000030600000000000005801F400001E00100800000D3CE19E063FCEF2C99200A80335F77C0082802131222008D9A1BE6C980A76F6C291B394700866F611D8D80798D9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methyl-pentanoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methyl-1-oxopentyl)amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-azanyl-4-methyl-pentanoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[(2-amino-4-methyl-pentanoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C54H83N13O13/c1-9-29(6)43(66-49(75)39(22-28(4)5)62-46(72)36(55)21-27(2)3)51(77)64-40(23-32-16-18-34(70)19-17-32)48(74)63-41(24-33-25-59-37-14-11-10-13-35(33)37)47(73)60-30(7)45(71)65-42(26-68)50(76)67-44(31(8)69)52(78)61-38(53(79)80)15-12-20-58-54(56)57/h10-11,13-14,16-19,25,27-31,36,38-44,59,68-70H,9,12,15,20-24,26,55H2,1-8H3,(H,60,73)(H,61,78)(H,62,72)(H,63,74)(H,64,77)(H,65,71)(H,66,75)(H,67,76)(H,79,80)(H4,56,57,58) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IGWWICULWKZBTE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1121.62332975 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C54H83N13O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1122.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 437 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1121.62332975 80 11 0 11 0 0 0 0 1 -1