General Information of the Compound
| Compound ID |
CP0955384
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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-[[2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]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]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(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]-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 |
C157H236N44O48S
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| Molecular Weight |
3539.942
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)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)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=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)C(C)C)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C157H236N44O48S/c1-77(2)56-92(71-201(250(248,249)55-52-159)72-121(215)197-126(82(10)205)129(163)222)176-137(230)103(57-78(3)4)182-141(234)109(63-90-68-171-96-33-23-22-32-95(90)96)187-136(229)102(47-50-119(162)213)181-151(244)125(80(7)8)198-145(238)107(59-86-28-18-16-19-29-86)186-142(235)111(65-122(216)217)188-135(228)101(46-49-118(161)212)177-130(223)81(9)174-132(225)98(35-26-53-169-155(164)165)178-133(226)99(36-27-54-170-156(166)167)180-148(241)115(74-203)193-144(237)113(67-124(220)221)189-138(231)104(58-79(5)6)183-139(232)105(61-88-37-41-93(209)42-38-88)184-134(227)97(34-24-25-51-158)179-147(240)114(73-202)192-140(233)106(62-89-39-43-94(210)44-40-89)185-143(236)112(66-123(218)219)190-149(242)116(75-204)194-153(246)128(84(12)207)199-146(239)108(60-87-30-20-17-21-31-87)191-152(245)127(83(11)206)196-120(214)70-172-131(224)100(45-48-117(160)211)195-154(247)157(14,15)200-150(243)110(175-85(13)208)64-91-69-168-76-173-91/h16-23,28-33,37-44,68-69,76-84,92,97-116,125-128,171,202-207,209-210H,24-27,34-36,45-67,70-75,158-159H2,1-15H3,(H2,160,211)(H2,161,212)(H2,162,213)(H2,163,222)(H,168,173)(H,172,224)(H,174,225)(H,175,208)(H,176,230)(H,177,223)(H,178,226)(H,179,240)(H,180,241)(H,181,244)(H,182,234)(H,183,232)(H,184,227)(H,185,236)(H,186,235)(H,187,229)(H,188,228)(H,189,231)(H,190,242)(H,191,245)(H,192,233)(H,193,237)(H,194,246)(H,195,247)(H,196,214)(H,197,215)(H,198,238)(H,199,239)(H,200,243)(H,216,217)(H,218,219)(H,220,221)(H4,164,165,169)(H4,166,167,170)/t81-,82+,83+,84+,92-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-/m0/s1
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| InChIKey |
HVFPSXAICOUFIM-MZQZLTFESA-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