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157 163 164 176 177 190 191 195 205 205 206 207 208 209 43 42 44 48 46 45 47 49 135 136 51 52 55 53 54 61 62 21 22 67 68 73 74 84 206 207 208 209 210 210 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 6370 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 50 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 51 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 120 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FFE00000000000000000000000000000000000000300000000000000000010000001E00100800000D3CE19806330E83C00600A80221D23800020000A020000988818E08888B763E82993397700026F6139A9807BFDFA28E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]-[2-[2-[3-[[(1S,2S)-1-[[(1S)-3-carboxy-1-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]carbamoyl]-2-methyl-butyl]amino]-3-oxo-propoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]-3-methyl-pentanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-[[(2S,3S)-2-[[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]-[2-[2-[3-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-5-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>)-4-[[(2<I>S</I>,3<I>S</I>)-2-[3-[2-[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-5-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-[2-[2-[3-[[(2<I>S</I>,3<I>S</I>)-1-[[(2<I>S</I>)-4-carboxy-1-[[(2<I>S</I>,3<I>R</I>)-1-[[(2<I>S</I>)-3-carboxy-1-[[(1<I>S</I>)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-5-[[(2<I>S</I>,3<I>R</I>)-1-[[(2<I>S</I>)-3-carboxy-1-[[(1<I>S</I>)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]-[2-[2-[3-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-5-carbamimidamido-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]-[2-[2-[3-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]-3-methyl-pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-[[(2S,3S)-2-[3-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]-[2-[2-[3-[[(1S,2S)-1-[[(1S)-3-carboxy-1-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]carbamoyl]-2-methyl-butyl]amino]-3-keto-propoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]-3-methyl-pentanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-(carboxymethyl)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C126H221N43O41/c1-11-67(7)97(114(198)158-82(36-39-91(177)178)110(194)167-99(69(9)170)116(200)161-85(62-93(181)182)112(196)165-95(65(3)4)119(203)204)163-88(174)41-53-207-57-59-209-55-51-169(52-56-210-60-58-208-54-42-89(175)164-98(68(8)12-2)115(199)159-83(37-40-92(179)180)111(195)168-100(70(10)171)117(201)162-86(63-94(183)184)113(197)166-96(66(5)6)120(205)206)118(202)84(30-22-50-148-126(141)142)160-108(192)80(29-21-49-147-125(139)140)155-106(190)78(27-19-47-145-123(135)136)156-109(193)81(35-38-87(130)173)157-107(191)79(28-20-48-146-124(137)138)154-105(189)77(26-18-46-144-122(133)134)153-104(188)76(24-14-16-44-128)152-103(187)75(23-13-15-43-127)151-102(186)74(25-17-45-143-121(131)132)150-90(176)64-149-101(185)73(129)61-71-31-33-72(172)34-32-71/h31-34,65-70,73-86,95-100,170-172H,11-30,35-64,127-129H2,1-10H3,(H2,130,173)(H,149,185)(H,150,176)(H,151,186)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H,156,193)(H,157,191)(H,158,198)(H,159,199)(H,160,192)(H,161,200)(H,162,201)(H,163,174)(H,164,175)(H,165,196)(H,166,197)(H,167,194)(H,168,195)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,203,204)(H,205,206)(H4,131,132,143)(H4,133,134,144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)/t67-,68-,69+,70+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,95-,96-,97-,98-,99-,100-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TUUJURFRXFAPHQ-HQKVCJTMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -19.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2993.6563685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C126H221N43O41 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2994.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)CCOCCOCCN(CCOCCOCCC(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)O)C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CCOCCOCCN(CCOCCOCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 1420 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2992.6530136 210 24 24 0 0 0 0 0 1 -1