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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 12.6708 5.8721 5.7297 5.0061 6.7382 6.4729 4.155 9.4702 8.4944 10.3965 9.8613 12.2022 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127 127 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE004000000000000000000000000001600000003060C1800000000000015400001E04100800000C3CE5D806B20E83C00208880221D218000200002020100888818E08880A763EA2D13394700026F611989807BFDFA28E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxy-butanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-3-amino-1-carboxy-3-oxo-propyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-4-oxo-butyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2<I>S</I>)-5-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-amino-1-[[(1<I>S</I>)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-4-azanyl-1-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-5-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-3-amino-1-carboxy-3-keto-propyl]carbamoyl]-4-keto-butyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-4-keto-butyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-(glycylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-keto-butanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C86H118N20O27S/c1-45(107)72(105-83(129)64-17-11-36-106(64)85(131)62(42-67(91)112)103-76(122)56(29-33-71(117)118)97-79(125)58(93-69(114)44-88)40-48-18-22-50(108)23-19-48)84(130)102-61(41-49-20-24-51(109)25-21-49)81(127)94-52(16-9-10-35-87)73(119)100-60(39-47-14-7-4-8-15-47)82(128)101-59(38-46-12-5-3-6-13-46)80(126)98-55(28-32-70(115)116)75(121)95-53(26-30-65(89)110)74(120)99-57(34-37-134-2)78(124)96-54(27-31-66(90)111)77(123)104-63(86(132)133)43-68(92)113/h3-8,12-15,18-25,45,52-64,72,107-109H,9-11,16-17,26-44,87-88H2,1-2H3,(H2,89,110)(H2,90,111)(H2,91,112)(H2,92,113)(H,93,114)(H,94,127)(H,95,121)(H,96,124)(H,97,125)(H,98,126)(H,99,120)(H,100,119)(H,101,128)(H,102,130)(H,103,122)(H,104,123)(H,105,129)(H,115,116)(H,117,118)(H,132,133)/t45?,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,72-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IBDVVBQJVQLBET-ASNMAOBTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1894.8195997 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C86H118N20O27S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1896.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C4CCCN4C(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)CN)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)CN)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 821 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1894.8195997 134 15 14 1 0 0 0 0 1 -1