General Information of the Compound
| Compound ID |
CP0543695
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C155H238N38O52
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| Molecular Weight |
3465.823
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C155H238N38O52/c1-19-76(9)121(148(239)175-93(37-27-30-58-157)131(222)164-70-110(200)169-92(127(161)218)36-26-29-57-156)188-143(234)103(61-74(5)6)178-141(232)106(64-86-68-163-91-35-25-24-34-89(86)91)180-138(229)100(48-55-117(212)213)176-149(240)122(77(10)20-2)189-144(235)104(62-84-32-22-21-23-33-84)179-137(228)99(47-54-116(210)211)172-134(225)94(38-28-31-59-158)170-129(220)79(12)167-128(219)78(11)168-133(224)96(44-51-113(204)205)171-135(226)97(45-52-114(206)207)173-136(227)98(46-53-115(208)209)174-140(231)102(60-73(3)4)182-152(243)124(81(14)195)190-139(230)101(49-56-118(214)215)177-151(242)126(83(16)197)192-147(238)120(75(7)8)187-146(237)108(67-119(216)217)181-142(233)107(66-109(160)199)184-153(244)125(82(15)196)191-145(236)105(63-85-39-41-88(198)42-40-85)183-150(241)123(80(13)194)186-111(201)71-165-132(223)95(43-50-112(202)203)185-154(245)155(17,18)193-130(221)90(159)65-87-69-162-72-166-87/h21-25,32-35,39-42,68-69,72-83,90,92-108,120-126,163,194-198H,19-20,26-31,36-38,43-67,70-71,156-159H2,1-18H3,(H2,160,199)(H2,161,218)(H,162,166)(H,164,222)(H,165,223)(H,167,219)(H,168,224)(H,169,200)(H,170,220)(H,171,226)(H,172,225)(H,173,227)(H,174,231)(H,175,239)(H,176,240)(H,177,242)(H,178,232)(H,179,228)(H,180,229)(H,181,233)(H,182,243)(H,183,241)(H,184,244)(H,185,245)(H,186,201)(H,187,237)(H,188,234)(H,189,235)(H,190,230)(H,191,236)(H,192,238)(H,193,221)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)/t76-,77-,78-,79-,80+,81+,82+,83+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,120-,121-,122-,123-,124-,125-,126-/m0/s1
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| InChIKey |
FYEDXRXIOADMKF-GPCJMOEFSA-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