General Information of the Compound
| Compound ID |
CP0858203
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-1-oxo-6-[[2-(4-propyltriazol-1-yl)acetyl]amino]hexan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C149H238N44O53
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| Molecular Weight |
3493.798
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| Canonical SMILES |
CCCc1cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn1
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| InChI |
InChI=1S/C149H238N44O53/c1-16-23-78-63-193(192-191-78)64-114(209)161-50-22-20-24-81(123(159)220)165-113(208)48-51-162-124(221)92(52-69(4)5)176-135(232)93(53-70(6)7)177-133(230)89(36-45-117(214)215)170-127(224)84(31-40-106(152)201)168-130(227)88(35-44-116(212)213)173-139(236)99(59-110(156)205)181-125(222)82(25-19-21-49-150)166-129(226)87(34-43-115(210)211)169-126(223)83(30-39-105(151)200)167-128(225)85(32-41-107(153)202)172-138(235)100(60-111(157)206)182-132(229)86(33-42-108(154)203)174-144(241)102(65-194)185-134(231)90(37-46-118(216)217)171-131(228)91(38-47-119(218)219)175-147(244)120(73(12)17-2)188-141(238)94(54-71(8)9)178-145(242)103(66-195)186-136(233)97(57-79-62-160-68-163-79)184-148(245)121(74(13)18-3)189-142(239)95(55-72(10)11)179-146(243)104(67-196)187-149(246)122(75(14)197)190-143(240)96(56-77-26-28-80(199)29-27-77)180-140(237)101(61-112(158)207)183-137(234)98(58-109(155)204)164-76(15)198/h26-29,62-63,68-75,81-104,120-122,194-197,199H,16-25,30-61,64-67,150H2,1-15H3,(H2,151,200)(H2,152,201)(H2,153,202)(H2,154,203)(H2,155,204)(H2,156,205)(H2,157,206)(H2,158,207)(H2,159,220)(H,160,163)(H,161,209)(H,162,221)(H,164,198)(H,165,208)(H,166,226)(H,167,225)(H,168,227)(H,169,223)(H,170,224)(H,171,228)(H,172,235)(H,173,236)(H,174,241)(H,175,244)(H,176,232)(H,177,230)(H,178,242)(H,179,243)(H,180,237)(H,181,222)(H,182,229)(H,183,234)(H,184,245)(H,185,231)(H,186,233)(H,187,246)(H,188,238)(H,189,239)(H,190,240)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)/t73-,74-,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,120-,121-,122-/m0/s1
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| InChIKey |
YTMZDNHBURHJJB-YEHZGYBGSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound