General Information of the Compound
| Compound ID |
CP0969227
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[2-aminoethylsulfonyl-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-chlorophenyl)sulfonylamino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-(4-chlorophenyl)sulfonylamino]-3-carboxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-methylsulfonylamino]-5-carbamimidamidopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C153H237Cl2N43O51S4
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| Molecular Weight |
3694.003
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)CN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)CN(CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)S(=O)(=O)c1ccc(Cl)cc1)C(C)C)S(=O)(=O)c1ccc(Cl)cc1)S(C)(=O)=O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C153H237Cl2N43O51S4/c1-80(2)55-96(69-196(251(244,245)54-51-158)72-123(214)193-129(84(9)203)132(161)222)174-137(227)106(56-81(3)4)177-122(213)73-197(252(246,247)100-41-33-91(154)34-42-100)68-93(25-17-19-49-156)173-149(239)128(83(7)8)192-124(215)74-198(253(248,249)101-43-35-92(155)36-44-101)70-97(62-125(216)217)175-135(225)105(46-48-119(160)210)176-121(212)71-195(250(13,242)243)67-94(26-21-52-167-152(162)163)172-134(224)103(28-22-53-168-153(164)165)179-146(236)115(76-200)189-143(233)113(64-127(220)221)184-138(228)107(57-82(5)6)181-139(229)108(59-89-29-37-98(207)38-30-89)182-136(226)102(27-18-20-50-157)178-145(235)114(75-199)187-140(230)109(60-90-31-39-99(208)40-32-90)183-142(232)112(63-126(218)219)185-148(238)117(78-202)190-151(241)131(86(11)205)194-144(234)110(58-88-23-15-14-16-24-88)186-150(240)130(85(10)204)191-120(211)66-169-133(223)104(45-47-118(159)209)180-147(237)116(77-201)188-141(231)111(171-87(12)206)61-95-65-166-79-170-95/h14-16,23-24,29-44,65,79-86,93-94,96-97,102-117,128-131,199-205,207-208H,17-22,25-28,45-64,66-78,156-158H2,1-13H3,(H2,159,209)(H2,160,210)(H2,161,222)(H,166,170)(H,169,223)(H,171,206)(H,172,224)(H,173,239)(H,174,227)(H,175,225)(H,176,212)(H,177,213)(H,178,235)(H,179,236)(H,180,237)(H,181,229)(H,182,226)(H,183,232)(H,184,228)(H,185,238)(H,186,240)(H,187,230)(H,188,231)(H,189,233)(H,190,241)(H,191,211)(H,192,215)(H,193,214)(H,194,234)(H,216,217)(H,218,219)(H,220,221)(H4,162,163,167)(H4,164,165,168)/t84-,85-,86-,93+,94+,96+,97+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,128+,129+,130+,131+/m1/s1
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| InChIKey |
LWGFXVTVKOVTQM-KCWUOXQASA-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