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135 121 131 148 137 158 160 168 152 165 164 170 183 176 186 182 194 200 197 208 202 196 197 210 207 230 234 221 225 235 256 249 240 260 265 98 273 271 276 282 285 286 287 288 289 289 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 146 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00600000000000000000000000000162C58B0030600000000000005801FE00001E04100800000D28E5DE06BFD8F6C99208A80335F77C0082802DB112B009D9A1B874988A78FEE0D9B19460086EB602D8C827BFDFE28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[1-[[1-[[1-[[2-[[1-[[1-[[5-amino-1-[[5-amino-1-[[1-[[4-amino-1-[[2-[[1-[[2-[[3-amino-1-[(1-carboxy-2-phenyl-ethyl)carbamoyl]-3-oxo-propyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl)amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1<I>H</I>-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1<I>H</I>-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1<I>H</I>-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[5-amino-1-[[1-[[1-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[[2-[[4-azanyl-2-[[2-[[2-[[6-azanyl-2-[2-[[2-[[4-azanyl-2-[[2-[[2-[[2-[[5-azanyl-2-[[2-[[2-[[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl)amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[6-azanyl-1-[[6-azanyl-1-[[1-[[5-azanyl-1-[[1-[[1-[[1-[[4-azanyl-1,4-bis(oxidanylidene)-1-[(1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl)amino]butan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-[[2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-carboxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]-5-[[1-[[1-[[1-[[2-[[1-[[1-[[5-amino-1-[[5-amino-1-[[1-[[4-amino-1-[[2-[[1-[[2-[[3-amino-1-[(1-carboxy-2-phenyl-ethyl)carbamoyl]-3-keto-propyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(carboxymethyl)-2-keto-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C181H291N55O51S2/c1-21-96(18)146(236-160(267)114(48-53-141(250)251)212-174(281)132(84-239)232-177(284)143(93(12)13)233-147(254)103(185)82-237)178(285)216-111(45-50-134(187)241)155(262)219-119(65-90(6)7)163(270)213-116(55-62-289-20)158(265)224-124(71-100-79-196-86-203-100)167(274)226-126(73-135(188)242)169(276)217-117(63-88(2)3)148(255)201-81-138(245)205-105(39-27-30-56-182)149(256)223-123(70-99-78-195-85-202-99)166(273)221-121(67-92(10)11)164(271)225-128(75-137(190)244)171(278)231-131(83-238)173(280)214-115(54-61-288-19)157(264)210-112(46-51-139(246)247)153(260)208-109(43-34-60-199-181(193)194)159(266)234-144(94(14)15)175(282)215-113(47-52-140(248)249)156(263)222-122(69-98-77-200-104-38-26-25-37-102(98)104)165(272)220-120(66-91(8)9)161(268)209-108(42-33-59-198-180(191)192)151(258)206-106(40-28-31-57-183)150(257)207-107(41-29-32-58-184)152(259)218-118(64-89(4)5)162(269)211-110(44-49-133(186)240)154(261)228-129(76-142(252)253)172(279)235-145(95(16)17)176(283)229-125(72-101-80-197-87-204-101)168(275)227-127(74-136(189)243)170(277)230-130(179(286)287)68-97-35-23-22-24-36-97/h22-26,35-38,77-80,85-96,103,105-132,143-146,200,237-239H,21,27-34,39-76,81-84,182-185H2,1-20H3,(H2,186,240)(H2,187,241)(H2,188,242)(H2,189,243)(H2,190,244)(H,195,202)(H,196,203)(H,197,204)(H,201,255)(H,205,245)(H,206,258)(H,207,257)(H,208,260)(H,209,268)(H,210,264)(H,211,269)(H,212,281)(H,213,270)(H,214,280)(H,215,282)(H,216,285)(H,217,276)(H,218,259)(H,219,262)(H,220,272)(H,221,273)(H,222,263)(H,223,256)(H,224,265)(H,225,271)(H,226,274)(H,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,278)(H,232,284)(H,233,254)(H,234,266)(H,235,279)(H,236,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,191,192,198)(H4,193,194,199) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OGBMKVWORPGQRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -18.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4116.1342973 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C181H291N55O51S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4118 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1800 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4115.1309424 289 34 0 34 0 0 0 0 1 -1