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174 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4850 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 95 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE000000000000000000000000000001600000003060C000000000005801F400001E00100800000D3CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-hexanoyl]amino]-4-[[(1S,2R)-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-2-[1-(1-carbamoylpentadecylcarbamoyl)pentadecylamino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-2-hydroxy-propyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-amino-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(1-amino-1-oxohexadecan-2-yl)amino]-1-oxohexadecan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</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<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2<I>S</I>,3<I>R</I>)-1-[[(2<I>S</I>)-6-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[1-[(1-amino-1-oxohexadecan-2-yl)amino]-1-oxohexadecan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(1-amino-1-oxohexadecan-2-yl)amino]-1-oxohexadecan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-azanyl-hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-azanyl-hexanoyl]amino]-4-[[(2S,3R)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1-[[1-[(1-azanyl-1-oxidanylidene-hexadecan-2-yl)amino]-1-oxidanylidene-hexadecan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-hexanoyl]amino]-4-[[(1S,2R)-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-2-[1-(1-carbamoylpentadecylcarbamoyl)pentadecylamino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]pentyl]carbamoyl]-2-hydroxy-propyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C125H208N24O26/c1-13-16-18-20-22-24-26-28-30-32-34-39-55-90(108(130)158)134-111(161)92(56-40-35-33-31-29-27-25-23-21-19-17-14-2)137-120(170)101(75-150)145-121(171)102(76-151)144-113(163)94(59-45-49-67-128)138-124(174)106(81(10)152)148-119(169)100(73-103(156)157)141-112(162)93(58-44-48-66-127)135-117(167)98(71-85-61-63-87(155)64-62-85)142-125(175)107(82(11)153)149-123(173)105(79(8)15-3)147-114(164)95(60-46-50-68-129)136-118(168)99(72-86-74-131-89-54-42-41-53-88(86)89)143-122(172)104(78(6)7)146-109(159)80(9)132-115(165)97(70-84-51-37-36-38-52-84)140-116(166)96(69-77(4)5)139-110(160)91(133-83(12)154)57-43-47-65-126/h36-38,41-42,51-54,61-64,74,77-82,90-102,104-107,131,150-153,155H,13-35,39-40,43-50,55-60,65-73,75-76,126-129H2,1-12H3,(H2,130,158)(H,132,165)(H,133,154)(H,134,161)(H,135,167)(H,136,168)(H,137,170)(H,138,174)(H,139,160)(H,140,166)(H,141,162)(H,142,175)(H,143,172)(H,144,163)(H,145,171)(H,146,159)(H,147,164)(H,148,169)(H,149,173)(H,156,157)/t79-,80-,81+,82+,90?,91-,92?,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,104-,105-,106-,107-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZXACJUOAJUIQKV-MIUKIEITSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2462.5725177 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C125H208N24O26 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2463.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCC(C(=O)N)NC(=O)C(CCCCCCCCCCCCCC)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCC(C(=O)N)NC(=O)C(CCCCCCCCCCCCCC)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 825 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2461.5691628 175 21 19 2 0 0 0 0 1 -1