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-10.5077 -7.6297 -6.5789 8.6286 8.8762 -7.2435 5.9402 5.6066 12.8582 -8.8635 13.6682 -0.3377 -1.3885 8.861 9.7327 1.5729 -1.1727 3.7073 3.3737 2.985 -8.2055 -10.6362 7.5054 10.4009 11.2726 1.2389 -1.5067 11.6067 -0.301 3.1641 2.4469 -8.0264 -8.7435 -13.0482 -12.331 9.0943 8.0435 4.8589 -6.3315 -12.5101 10.2511 8 8 8 8 6 5 6 5 6 6 5 6 5 8 8 8 8 6 5 6 5 8 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 34 34 36 36 59 61 64 66 72 73 74 75 78 89 89 94 94 96 98 106 107 109 109 112 112 116 121 124 127 141 142 142 143 144 144 147 150 155 156 159 160 161 162 163 164 165 166 124 125 127 130 21 20 23 24 22 28 27 25 29 109 125 112 130 30 31 40 41 124 141 127 143 43 44 147 150 155 159 160 156 161 162 157 158 157 158 163 164 165 166 167 167 168 168 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C000003060C180000000005801FE00001E00100000000D28C19E043FC0F2C99000A80335777400828020B1022009D9A1B864988860F2C099B1942008609602C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-N-[2-[[(1S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxo-hexyl]carbamoyl]-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]pentyl]amino]-2-oxo-ethyl]-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-N-[2-[[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-6-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-6-oxohexyl]amino]-6-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-6-amino-<I>N</I>-[2-[[(2<I>S</I>)-1-[[(5<I>S</I>)-6-amino-5-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-6-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-N-[2-[[(2S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-6-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-azanyl-N-[2-[[(2S)-1-[[(5S)-6-azanyl-5-[[(2S)-2-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]ethanoylamino]-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]hexanoyl]amino]-6-oxidanylidene-hexyl]amino]-6-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2S)-2-[[(2S)-2-azanyl-5-carbamimidamido-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-6-amino-N-[2-[[(1S)-1-[[(5S)-6-amino-5-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-6-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]hexanoyl]amino]-6-keto-hexyl]carbamoyl]-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]pentyl]amino]-2-keto-ethyl]-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C114H183N39O19/c1-67(2)55-86(148-97(159)75(117)35-25-51-133-111(122)123)107(169)152-88(57-69-29-7-5-8-30-69)104(166)139-63-92(154)130-48-22-18-44-82(143-94(156)65-141-102(164)83(42-15-20-46-115)146-109(171)90(59-71-61-137-79-39-13-11-33-73(71)79)150-99(161)77(119)37-27-53-135-113(126)127)101(163)132-50-24-17-41-81(96(121)158)145-106(168)85(45-19-23-49-131-93(155)64-140-105(167)89(58-70-31-9-6-10-32-70)153-108(170)87(56-68(3)4)149-98(160)76(118)36-26-52-134-112(124)125)144-95(157)66-142-103(165)84(43-16-21-47-116)147-110(172)91(60-72-62-138-80-40-14-12-34-74(72)80)151-100(162)78(120)38-28-54-136-114(128)129/h5-14,29-34,39-40,61-62,67-68,75-78,81-91,137-138H,15-28,35-38,41-60,63-66,115-120H2,1-4H3,(H2,121,158)(H,130,154)(H,131,155)(H,132,163)(H,139,166)(H,140,167)(H,141,164)(H,142,165)(H,143,156)(H,144,157)(H,145,168)(H,146,171)(H,147,172)(H,148,159)(H,149,160)(H,150,161)(H,151,162)(H,152,169)(H,153,170)(H4,122,123,133)(H4,124,125,134)(H4,126,127,135)(H4,128,129,136)/t75-,76-,77-,78-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BNZSMJGRQHHXPM-VOWYYDJWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2403.4585996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C114H183N39O19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2403.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NCCCCC(C(=O)NCCCCC(C(=O)N)NC(=O)C(CCCCNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)N)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCNC(=N)N)N)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(CCCNC(=N)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCNC(=N)N)N)NC(=O)[C@H](CCCNC(=N)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1000 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2402.4552448 172 15 15 0 0 0 0 0 1 -1