General Information of the Compound
| Compound ID |
CP0437909
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[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-5-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-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-2-methylpropanoyl]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,2R)-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
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| Structure |
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| Formula |
C153H226N44O47S
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| Molecular Weight |
3465.819
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(C)(C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C153H226N44O47S/c1-73(2)53-97(132(225)176-96(47-52-245-13)131(224)184-104(61-114(159)208)141(234)196-122(79(10)203)149(242)243)179-136(229)103(59-84-66-168-89-33-21-20-32-87(84)89)183-130(223)95(43-46-113(158)207)177-146(239)119(75(5)6)194-139(232)100(55-80-27-16-14-17-28-80)181-137(230)105(62-116(210)211)185-129(222)94(42-45-112(157)206)172-123(216)76(7)171-126(219)91(35-25-50-166-151(160)161)173-128(221)92(36-26-51-167-152(162)163)192-150(244)153(11,12)197-145(238)107(64-118(214)215)187-133(226)98(54-74(3)4)178-134(227)99(57-82-37-39-86(204)40-38-82)180-127(220)90(34-22-23-48-154)174-143(236)109(70-199)190-135(228)102(58-83-31-24-49-164-65-83)182-138(231)106(63-117(212)213)186-144(237)110(71-200)191-148(241)121(78(9)202)195-140(233)101(56-81-29-18-15-19-30-81)188-147(240)120(77(8)201)193-115(209)68-169-125(218)93(41-44-111(156)205)175-142(235)108(69-198)189-124(217)88(155)60-85-67-165-72-170-85/h14-21,24,27-33,37-40,49,65-67,72-79,88,90-110,119-122,168,198-204H,22-23,25-26,34-36,41-48,50-64,68-71,154-155H2,1-13H3,(H2,156,205)(H2,157,206)(H2,158,207)(H2,159,208)(H,165,170)(H,169,218)(H,171,219)(H,172,216)(H,173,221)(H,174,236)(H,175,235)(H,176,225)(H,177,239)(H,178,227)(H,179,229)(H,180,220)(H,181,230)(H,182,231)(H,183,223)(H,184,224)(H,185,222)(H,186,237)(H,187,226)(H,188,240)(H,189,217)(H,190,228)(H,191,241)(H,192,244)(H,193,209)(H,194,232)(H,195,233)(H,196,234)(H,197,238)(H,210,211)(H,212,213)(H,214,215)(H,242,243)(H4,160,161,166)(H4,162,163,167)/t76-,77+,78+,79+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-,120-,121-,122-/m0/s1
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| InChIKey |
MMNHRQYZMRZPPN-ILZSVGFRSA-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