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112 115 117 40 120 46 122 124 124 129 130 47 134 135 136 136 50 54 149 150 151 152 153 153 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C000003060C000000000005801F400001E00100800000D2CC19E043FCEF3C99200A80335F77C0082802131222008D9A1BE6C980A66FAC2D1B394700866D611D8D807BFEFE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxy-propanoyl]amino]-4-oxo-butanoyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-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-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]pentanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</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-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]pentanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxy-propanoyl]amino]-4-keto-butanoyl]amino]glutaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C99H154N30O24/c1-7-55(6)81(128-86(142)66(28-18-40-111-98(106)107)117-83(139)65(27-17-39-110-97(104)105)119-88(144)70(44-54(4)5)124-89(145)71(46-56-21-9-8-10-22-56)116-78(133)52-114-77(132)51-115-82(138)61(102)45-57-31-33-59(130)34-32-57)94(150)121-67(29-19-41-112-99(108)109)95(151)129-42-20-30-75(129)93(149)120-64(26-14-16-38-101)85(141)123-69(43-53(2)3)87(143)118-63(25-13-15-37-100)84(140)125-72(47-58-50-113-62-24-12-11-23-60(58)62)90(146)127-74(49-80(136)137)92(148)126-73(48-76(103)131)91(147)122-68(96(152)153)35-36-79(134)135/h8-12,21-24,31-34,50,53-55,61,63-75,81,113,130H,7,13-20,25-30,35-49,51-52,100-102H2,1-6H3,(H2,103,131)(H,114,132)(H,115,138)(H,116,133)(H,117,139)(H,118,143)(H,119,144)(H,120,149)(H,121,150)(H,122,147)(H,123,141)(H,124,145)(H,125,140)(H,126,148)(H,127,146)(H,128,142)(H,134,135)(H,136,137)(H,152,153)(H4,104,105,110)(H4,106,107,111)(H4,108,109,112)/t55-,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SNYRSILPNZIHHZ-FIXZTSJVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -10.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2148.1785807 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C99H154N30O24 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2148.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 919 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2147.1752259 153 16 16 0 0 0 0 0 1 -1