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12.0149 16.2425 15.5523 -2.6751 -1.7451 14.3249 18.2549 17.3249 8 8 8 8 8 8 5 6 5 6 6 6 5 5 6 5 5 8 8 5 8 8 8 6 8 5 6 8 5 8 6 6 5 5 5 5 6 6 6 8 5 6 5 5 5 5 5 6 6 6 59 59 75 75 79 79 90 91 93 100 102 110 111 114 118 121 130 132 132 133 136 136 142 147 149 152 153 154 155 157 158 164 165 168 171 173 178 183 191 194 198 200 205 208 209 217 218 224 227 234 139 142 194 214 202 214 49 47 48 50 51 52 53 54 56 7 143 136 139 57 142 149 154 62 157 15 61 159 66 159 64 19 68 69 65 67 71 70 74 202 73 77 81 82 78 35 85 83 87 86 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7840 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00600000000000000000000000000162C0000030000000000000005801FC00001E04100800000D3CE5DE06BFD8F6C99208A80335F77C0082802DB112B009D9A1B874988A78FEE0D9B19460086EB602D8C827BF9FC08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-5-amino-2-[[(2<I>S</I>,3<I>R</I>)-2-[[2-[[(2<I>S</I>)-5-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[2-[[(2<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<I>S</I>,3<I>R</I>)-2-[[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<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1<I>H</I>-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-azanyl-2-[[(2S,3R)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]ethanoylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C152H257N43O44S2/c1-27-77(12)118(147(233)190-110(70-196)146(232)178-98(44-46-111(158)201)131(217)163-68-115(205)192-120(87(22)198)149(235)181-101(152(238)239)45-47-112(159)202)193-151(237)122(89(24)200)195-145(231)109(63-117(207)208)185-129(215)84(19)169-126(212)81(16)168-125(211)80(15)167-113(203)66-164-132(218)102(56-72(2)3)183-128(214)83(18)170-127(213)82(17)172-134(220)94(40-30-34-50-153)174-114(204)67-162-124(210)79(14)171-140(226)108(62-91-65-160-71-166-91)189-143(229)105(59-75(8)9)184-130(216)85(20)173-135(221)99(48-54-240-25)179-148(234)119(86(21)197)191-116(206)69-165-133(219)103(57-73(4)5)186-137(223)96(42-32-36-52-155)175-136(222)95(41-31-35-51-154)176-141(227)106(60-76(10)11)187-138(224)100(49-55-241-26)180-150(236)121(88(23)199)194-139(225)97(43-33-37-53-156)177-144(230)107(61-90-64-161-93-39-29-28-38-92(90)93)188-142(228)104(58-74(6)7)182-123(209)78(13)157/h28-29,38-39,64-65,71-89,94-110,118-122,161,196-200H,27,30-37,40-63,66-70,153-157H2,1-26H3,(H2,158,201)(H2,159,202)(H,160,166)(H,162,210)(H,163,217)(H,164,218)(H,165,219)(H,167,203)(H,168,211)(H,169,212)(H,170,213)(H,171,226)(H,172,220)(H,173,221)(H,174,204)(H,175,222)(H,176,227)(H,177,230)(H,178,232)(H,179,234)(H,180,236)(H,181,235)(H,182,209)(H,183,214)(H,184,216)(H,185,215)(H,186,223)(H,187,224)(H,188,228)(H,189,229)(H,190,233)(H,191,206)(H,192,205)(H,193,237)(H,194,225)(H,195,231)(H,207,208)(H,238,239)/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-,119-,120-,121-,122-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YFHLIDBAPTWLGU-CTKMSOPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -12.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3453.8669558 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C152H257N43O44S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3455.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(C)C)NC(=O)C(C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1450 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3452.8636010 241 35 35 0 0 0 0 0 1 -1