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234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 27.6549 14.1972 15.4415 18.8299 11.5991 19.0378 8.8671 18.9184 6.135 16.2732 22.3068 6.135 22.5147 2.5369 3.403 22.3953 25.9916 24.9212 27.4779 26.319 29.2606 25.8722 29.4686 29.3491 29.5571 31.1318 27.9514 29.1988 15.9768 13.3312 17.3436 10.5991 19.4537 7.8671 20.8205 5.135 17.4321 22.9306 24.2974 20.1659 26.4075 27.7744 29.8844 31.2513 29.9729 29.6456 30.0614 15.0632 15.1677 16.1459 16.6459 14.1972 16.1847 17.1357 12.4651 17.8789 12.4651 11.5991 11.5991 17.671 18.2947 9.7331 18.5026 11.5991 10.7331 9.7331 17.7595 8.8671 8.8671 10.5991 17.9674 7.001 19.6616 20.6126 7.001 17.2242 6.135 21.3558 7.8671 4.269 21.9795 21.7716 4.269 21.2364 3.403 21.4443 3.403 3.403 2.5369 20.7011 23.1385 24.0895 24.8327 20.909 25.7837 25.2485 25.4564 27.5664 24.7133 26.5269 26.6154 28.3096 28.9333 28.7254 28.1902 28.1017 31.0433 30.0923 28.3981 31.7865 32.7375 30.5081 32.9455 33.4807 30.716 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-3.9875 -6.641 -7.9541 -8.7121 -9.6496 -10.6904 -11.2486 -12.0067 -10.9994 -12.0207 -12.6467 -13.2301 -14.2313 -14.8147 -16.1019 6 6 5 5 6 5 5 6 5 6 5 6 5 6 5 5 6 8 8 8 8 8 8 5 8 8 8 8 8 8 48 54 55 56 62 63 72 74 75 80 81 92 97 98 102 103 107 111 111 113 114 117 118 122 125 125 126 127 128 129 52 31 30 4 32 33 34 35 9 36 38 39 41 42 21 43 44 113 114 117 118 119 119 47 126 127 128 129 130 130 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3780 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00400000000000000000000000000160000000306000000000000000014000001E04100800000D3CE5D806B20E83C00208880221D218000200002020100888818E08880A7636A2913394700026F611989807BCDFA28E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-5-amino-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>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[2-[[(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C83H131N19O27S/c1-41(2)33-55(75(120)98-65(43(5)6)79(124)100-67(45(8)106)80(125)95-57(83(128)129)34-42(3)4)94-78(123)60-20-16-31-102(60)82(127)68(46(9)107)101-72(117)52(25-27-61(86)109)91-76(121)58(39-103)96-70(115)51(19-14-15-30-84)90-71(116)53(26-28-64(112)113)92-77(122)59(40-104)97-81(126)66(44(7)105)99-73(118)54(29-32-130-10)93-74(119)56(36-47-17-12-11-13-18-47)89-63(111)38-87-62(110)37-88-69(114)50(85)35-48-21-23-49(108)24-22-48/h11-13,17-18,21-24,41-46,50-60,65-68,103-108H,14-16,19-20,25-40,84-85H2,1-10H3,(H2,86,109)(H,87,110)(H,88,114)(H,89,111)(H,90,116)(H,91,121)(H,92,122)(H,93,119)(H,94,123)(H,95,125)(H,96,115)(H,97,126)(H,98,120)(H,99,118)(H,100,124)(H,101,117)(H,112,113)(H,128,129)/t44-,45-,46-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,66+,67+,68+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GASYAMBJHBRTOE-WHDBNHDESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -8.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1857.9182512 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C83H131N19O27S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1859.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 773 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1857.9182512 130 18 18 0 0 0 0 0 1 -1