General Information of the Compound
| Compound ID |
CP0964651
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| Compound Name |
(3S)-3-[[(2S)-2-[[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-[[(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]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentyl]-methylsulfonylamino]acetyl]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 |
C156H236N44O50S2
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| Molecular Weight |
3591.996
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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)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)S(C)(=O)=O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C156H236N44O50S2/c1-78(2)54-93(70-200(252(249,250)53-50-158)72-123(216)196-128(82(9)205)131(162)223)175-137(229)103(55-79(3)4)181-141(233)109(61-90-66-170-97-32-21-20-31-96(90)97)186-136(228)102(45-48-120(161)213)180-152(244)127(81(7)8)197-146(238)107(57-86-26-16-14-17-27-86)185-143(235)111(63-124(217)218)187-135(227)101(44-47-119(160)212)176-122(215)71-199(251(13,247)248)69-91(30-24-51-168-155(163)164)174-133(225)99(34-25-52-169-156(165)166)178-149(241)115(74-202)193-145(237)113(65-126(221)222)188-138(230)104(56-80(5)6)182-139(231)105(59-88-35-39-94(209)40-36-88)183-134(226)98(33-22-23-49-157)177-148(240)114(73-201)191-140(232)106(60-89-37-41-95(210)42-38-89)184-144(236)112(64-125(219)220)189-151(243)117(76-204)194-154(246)130(84(11)207)198-147(239)108(58-87-28-18-15-19-29-87)190-153(245)129(83(10)206)195-121(214)68-171-132(224)100(43-46-118(159)211)179-150(242)116(75-203)192-142(234)110(173-85(12)208)62-92-67-167-77-172-92/h14-21,26-29,31-32,35-42,66-67,77-84,91,93,98-117,127-130,170,201-207,209-210H,22-25,30,33-34,43-65,68-76,157-158H2,1-13H3,(H2,159,211)(H2,160,212)(H2,161,213)(H2,162,223)(H,167,172)(H,171,224)(H,173,208)(H,174,225)(H,175,229)(H,176,215)(H,177,240)(H,178,241)(H,179,242)(H,180,244)(H,181,233)(H,182,231)(H,183,226)(H,184,236)(H,185,235)(H,186,228)(H,187,227)(H,188,230)(H,189,243)(H,190,245)(H,191,232)(H,192,234)(H,193,237)(H,194,246)(H,195,214)(H,196,216)(H,197,238)(H,198,239)(H,217,218)(H,219,220)(H,221,222)(H4,163,164,168)(H4,165,166,169)/t82-,83-,84-,91+,93+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,127+,128+,129+,130+/m1/s1
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| InChIKey |
HHFDQDRRGBPXAC-CJGUIMQUSA-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