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5 6 8 5 8 5 6 8 6 8 8 6 8 8 5 5 5 6 8 8 6 6 8 8 5 3 8 8 8 8 8 8 6 8 8 5 6 8 8 5 6 6 8 8 6 8 8 8 8 6 5 6 8 56 56 92 92 93 93 94 96 99 100 103 103 109 111 111 112 115 121 123 125 127 131 136 137 140 143 144 144 146 148 148 150 155 156 160 165 166 171 172 173 174 182 184 186 187 190 191 199 199 200 205 206 207 209 210 211 212 213 220 223 223 224 226 227 229 230 232 237 241 244 113 115 244 246 245 246 51 52 53 55 111 113 54 115 125 57 131 58 60 140 62 142 59 61 142 63 165 166 65 173 174 66 64 69 71 186 187 70 68 190 191 73 23 192 192 195 195 205 206 77 210 211 79 80 216 216 84 36 86 226 227 43 229 230 233 233 88 89 91 245 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8160 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00400000000000000000000000000162C000003060C183000000005801FC00001E04100800000D3CE5DE06BFDEF6C99208A80335F77C0082802DB132B009D9A1BE7C988A7EFEE2D9B39470086FF613D8D827BFCBE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-4-[[(1S)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-carboxy-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-carboxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>)-3-[[(2<I>S</I>)-5-amino-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>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-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<I>S</I>)-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>)-2-amino-3-(1<I>H</I>-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-4-amino-1-[[(1<I>S</I>)-1-carboxy-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-4-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-5-keto-pentanoyl]amino]-4-[[(1S)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-carboxy-2-hydroxy-propyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]-2-methyl-propyl]amino]-1-benzyl-2-keto-ethyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78?,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MASNOZXLGMXCHN-GVLKBUBXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -16.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3481.6190567 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C153H225N43O49S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3482.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC7=CNC=N7)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CNC=N7)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1560 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3480.6157019 246 31 30 1 0 0 0 0 1 -1