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Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5780 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40 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 72 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00600000000000000000000000000162C58B003060C180000000005801F400001E04100800000D3CE5DE06BECEF3C99208A80335F75C0082802031223008D9A1BE6C980A76FEE2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-carboxy-propanoyl]amino]-5-[[(1R)-2-[[(1R)-2-[[(1R)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-[[(2R)-2-[[(2S)-2-[[[(2R)-1-[[(2R)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-(methylthio)-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-carboxy-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-amino-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2R)-2-carbamoyl-1-pyrrolidinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>R</I>)-4-[[(2<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>R</I>)-1-[(2<I>R</I>)-1-[(2<I>S</I>)-2-[[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<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2<I>R</I>)-1-[[(2<I>R</I>)-1-[[(2<I>R</I>)-1-[(2<I>R</I>)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[(2R)-2-aminocarbonylpyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2R)-1-[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-(methylthio)butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-(methylthio)butanoyl]prolyl]prolyl]amino]propanoyl]amino]-3-carboxy-propanoyl]amino]-5-[[(1R)-2-[[(1R)-2-[[(1R)-2-[(2R)-2-carbamoylpyrrolidino]-2-keto-1-methylol-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C112H150N24O38S2/c1-55(2)41-69(122-103(165)77(49-89(149)150)131-106(168)79(51-91(153)154)129-98(160)70(42-59-19-10-8-11-20-59)123-105(167)78(50-90(151)152)130-100(162)73(45-62-52-115-65-24-15-14-23-64(62)65)126-96(158)67(34-39-175-6)118-58(5)139)97(159)127-74(46-84(113)141)101(163)125-72(43-60-21-12-9-13-22-60)107(169)133-92(57(4)138)109(171)116-53-85(142)119-68(35-40-176-7)110(172)136-38-18-27-83(136)112(174)135-37-17-26-82(135)108(170)117-56(3)94(156)121-75(47-87(145)146)102(164)120-66(32-33-86(143)144)95(157)128-76(48-88(147)148)104(166)124-71(44-61-28-30-63(140)31-29-61)99(161)132-80(54-137)111(173)134-36-16-25-81(134)93(114)155/h8-15,19-24,28-31,52,55-57,66-83,92,115,137-138,140H,16-18,25-27,32-51,53-54H2,1-7H3,(H2,113,141)(H2,114,155)(H,116,171)(H,117,170)(H,118,139)(H,119,142)(H,120,164)(H,121,156)(H,122,165)(H,123,167)(H,124,166)(H,125,163)(H,126,158)(H,127,159)(H,128,157)(H,129,160)(H,130,162)(H,131,168)(H,132,161)(H,133,169)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)/t56-,57+,66+,67-,68-,69-,70-,71+,72-,73-,74-,75+,76+,77-,78-,79-,80+,81+,82+,83+,92-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XKTZWUACRZHVAN-VADRZIEHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2504.0017836 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C112H150N24O38S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2504.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCSC)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CO)C(=O)N5CCCC5C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(=O)O)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CCSC)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)N[C@H](CO)C(=O)N4CCC[C@@H]4C(=O)N)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCSC)NC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2502.9984288 176 21 21 0 0 0 0 0 1 -1