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1 1 2 2 2 1 1 2 2 2 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 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 2 1 1 1 1 1 1 1 2 2 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 2 1 2 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 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 32 19 33 37 90 3 1 34 17 38 39 92 3 1 35 18 36 43 93 3 1 46 20 53 57 107 3 1 50 23 48 56 109 3 1 51 22 54 60 112 3 1 64 24 72 75 130 3 1 66 27 65 71 131 3 1 69 25 76 77 135 3 1 73 26 74 82 138 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 10.9282 13.6603 16.3923 8.1962 8.1962 16.8609 14.1288 5.4641 16.2583 11.3968 8.6647 14.9949 5.0667 5.9327 8.6647 7.7987 11.9282 14.6603 9.1962 18.5929 17.4672 15.8609 6.4641 13.1288 10.3968 7.6647 3.732 13.2628 5.0667 4.2006 5.9327 10.0622 10.0622 12.7942 15.5263 15.5263 10.9282 12.7942 13.6603 16.3923 10.9282 9.1962 16.3923 17.3001 13.6603 17.7269 17.9679 8.1962 16.4954 7.3301 14.9949 17.6108 16.8609 14.9949 18.9464 7.3301 17.7269 13.6603 14.5263 14.1288 18.5893 19.2571 14.1288 12.2628 5.4641 4.5981 14.5263 15.3923 9.5308 15.3923 4.5981 11.3968 6.7987 6.7987 12.2628 8.6647 9.5308 14.1288 5.9327 3.732 5.9327 5.9327 2.866 3.732 8.6647 2 2.866 2 5.0667 9.5252 9.5252 12.2573 14.9893 15.3142 14.9157 12.1836 12.5822 12.4651 15.1972 9.7331 11.2382 11.4651 10.6182 9.5062 8.6592 8.8862 18.2639 16.0339 7.8671 19.1299 17.7174 15.5318 17.1967 15.2069 15.6055 16.3978 19.3605 6.7196 7.1181 18.3469 17.7269 17.1069 13.1233 14.5263 7.001 18.7819 19.8638 13.9168 13.5183 12.2628 4.5981 13.6658 14.5263 15.9292 10.0677 5.2087 4.8101 7.3357 10.9337 7.4093 7.0108 12.8828 12.2628 11.6428 9.7428 10.1413 8.2017 8.1962 5.3221 5.7206 3.732 4.269 6.5433 6.1448 16.2583 2.866 4.269 12.7259 13.2628 1.4631 2.866 1.4631 4.5297 8.1278 4.2006 3.6637 5.9327 6.4696 -5.5 -3 -5.5 -3 -6 1.5 4 -5.5 -7.5 1.5 4 -0.5 3 1.5 0 1.5 -4 -4.5 -4.5 2.5 -1.3021 3 -4 2.5 3 2.5 -4.5 -0.5 6 7.5 7.5 -4 -3 -4.5 -4 -3 -4.5 -5.5 -4 -2.5 -2.5 -2.5 -4.5 -2.9051 -6 3 -2.1608 -4 -1.5113 -4.5 2.5 -3.8556 2.5 1.5 -2.367 -5.5 4 -7 -5.5 3 -4.0618 -3.3176 1 3 -4.5 -4 -7.5 -6 2.5 -7 -3 2.5 3 4 4 3 1.5 0 4.5 -2.5 5.5 2.5 -3 -1.5 1 -2.5 -1 -1.5 7 -3.69 -3.31 -4.81 -3.69 -2.4174 -3.1077 -5.3923 -6.0826 -3.69 -4.81 -4.81 -3.0369 -2.19 -1.9631 -1.9631 -2.19 -3.0369 3.31 -1.0972 -4.81 2.19 -0.7348 2.19 -4.3171 0.9174 1.6077 3.31 -1.9056 -5.3923 -6.0826 4 4.62 4 -7.31 -4.88 -3.69 -4.6512 -3.4454 1.5826 0.8923 2.38 -4.62 2.19 -8.12 -5.69 2.19 -3.1077 -2.4174 3.31 3.31 3.8923 4.5826 4 4.62 4 0.9174 1.6077 2.19 -6.62 4.6077 3.9174 -5.12 -4.19 5.3923 6.0826 -8.12 -3.62 -1.19 -0.19 -1.12 -2.81 -0.38 -1.19 2.69 -0.31 8.12 7.19 8.12 7.19 8 8 3 3 3 8 8 8 8 8 8 3 8 3 3 8 8 8 8 8 3 3 8 8 3 3 8 8 8 8 8 8 21 21 32 34 35 40 40 44 44 45 45 46 47 50 51 52 55 58 59 61 64 66 67 68 69 73 80 80 83 84 86 87 47 49 33 38 36 44 49 47 52 58 59 57 55 56 54 61 62 67 68 62 75 27 70 70 77 74 83 84 86 87 88 88 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE000000000000000000000000000001600000003060C000000000005801F400001E00100800000D2CE19E063FCEF2C99200A80335F77C0082802131222008D9A1BE6C980A76FEC291B394700866F611D8D807BFDBE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenyl-propanoyl)amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxo-pentanoyl]amino]propanoylamino]-3-carboxy-propanoyl]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-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-oxo-3-phenylpropyl)amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[2-[[5-azanyl-2-[2-[[2-[[2-[[2-[[2-[(2-azanyl-3-phenyl-propanoyl)amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-oxidanylidene-pentanoyl]amino]propanoylamino]-4-oxidanyl-4-oxidanylidene-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-[[5-amino-2-[2-[[2-[[3-(4-hydroxyphenyl)-2-[[2-[[3-hydroxy-2-(phenylalanylamino)propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-5-keto-pentanoyl]amino]propanoylamino]-3-carboxy-propanoyl]amino]-5-guanidino-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C58H79N15O16/c1-29(2)47(73-55(86)44(28-74)72-50(81)37(59)23-32-11-6-5-7-12-32)56(87)71-41(24-33-16-18-35(75)19-17-33)53(84)70-42(25-34-27-64-38-14-9-8-13-36(34)38)52(83)66-30(3)48(79)67-39(20-21-45(60)76)51(82)65-31(4)49(80)69-43(26-46(77)78)54(85)68-40(57(88)89)15-10-22-63-58(61)62/h5-9,11-14,16-19,27,29-31,37,39-44,47,64,74-75H,10,15,20-26,28,59H2,1-4H3,(H2,60,76)(H,65,82)(H,66,83)(H,67,79)(H,68,85)(H,69,80)(H,70,84)(H,71,87)(H,72,81)(H,73,86)(H,77,78)(H,88,89)(H4,61,62,63) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VNQGVHMGXBRHRA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1241.58292149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C58H79N15O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1242.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(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(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(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(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 526 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1241.58292149 89 10 0 10 0 0 0 0 1 -1