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Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00000000000000000000000000000162C0000030000000000000005801F000001E00100800000D3CE19E063FC0F3C99200A80335777400828020B1022009D9A1B864988A70F6C099B194600862B602D8C8071C8BC08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methyl-pentanoyl]amino]acetyl]amino]propanoylamino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]pentanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-oxoethyl)amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxohexyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1,5-dioxopentyl]amino]pentanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-azanyl-2-[[2-[[6-azanyl-2-[[2-[[6-azanyl-2-[[2-[[2-[[2-[[2-[[2-[2-[[1-[2-[2-[[2-[[2-[[2-[[2-[[6-azanyl-2-[[2-[[2-[2-[2-[[2-(2-azanylethanoylamino)-3-methyl-pentanoyl]amino]ethanoylamino]propanoylamino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoylamino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-5-carbamimidamido-pentanoyl]amino]hexanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]pentanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[2-[[2-[[2-(glycylamino)-3-methyl-pentanoyl]amino]acetyl]amino]propanoylamino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]prolyl]amino]propanoylamino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]glutaramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VDXZNPDIRNWWCW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 2845.7575265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C131H229N39O31 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 2846.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1150 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 2844.7541717 201 28 0 28 0 0 0 0 1 -1