General Information of the Compound
| Compound ID |
CP0551465
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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-pyridin-3-ylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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 |
C153H226N44O48S
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| Molecular Weight |
3481.818
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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](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccnc1)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/C153H226N44O48S/c1-72(2)52-97(132(226)176-96(46-51-246-13)131(225)184-104(60-114(159)209)141(235)196-122(78(10)203)149(243)244)179-136(230)103(58-83-65-168-89-28-18-17-27-87(83)89)183-130(224)95(42-45-113(158)208)177-146(240)119(74(5)6)194-139(233)101(54-79-24-15-14-16-25-79)182-137(231)105(61-116(211)212)185-129(223)94(41-44-112(157)207)172-123(217)75(7)171-126(220)91(30-22-49-166-151(160)161)173-128(222)92(31-23-50-167-152(162)163)192-150(245)153(11,12)197-145(239)107(63-118(215)216)187-133(227)98(53-73(3)4)178-134(228)99(55-80-32-36-85(204)37-33-80)180-127(221)90(29-19-20-47-154)174-143(237)109(69-199)190-135(229)100(56-81-34-38-86(205)39-35-81)181-138(232)106(62-117(213)214)186-144(238)110(70-200)191-148(242)121(77(9)202)195-140(234)102(57-82-26-21-48-164-64-82)188-147(241)120(76(8)201)193-115(210)67-169-125(219)93(40-43-111(156)206)175-142(236)108(68-198)189-124(218)88(155)59-84-66-165-71-170-84/h14-18,21,24-28,32-39,48,64-66,71-78,88,90-110,119-122,168,198-205H,19-20,22-23,29-31,40-47,49-63,67-70,154-155H2,1-13H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,165,170)(H,169,219)(H,171,220)(H,172,217)(H,173,222)(H,174,237)(H,175,236)(H,176,226)(H,177,240)(H,178,228)(H,179,230)(H,180,221)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,238)(H,187,227)(H,188,241)(H,189,218)(H,190,229)(H,191,242)(H,192,245)(H,193,210)(H,194,233)(H,195,234)(H,196,235)(H,197,239)(H,211,212)(H,213,214)(H,215,216)(H,243,244)(H4,160,161,166)(H4,162,163,167)/t75-,76+,77+,78+,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 |
KBBDVUDRTNNMOT-NHMWRLFXSA-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