General Information of the Compound
| Compound ID |
CP0963900
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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]acetyl]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 |
C155H232N44O48S
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| Molecular Weight |
3511.888
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=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/C155H232N44O48S/c1-76(2)54-91(70-199(248(246,247)53-50-157)71-121(214)196-126(81(10)203)129(161)221)175-138(230)102(55-77(3)4)182-142(234)108(61-89-66-169-95-31-21-20-30-94(89)95)187-137(229)101(45-48-118(160)211)181-151(243)125(79(7)8)197-146(238)106(57-85-26-16-14-17-27-85)186-143(235)110(63-122(215)216)188-136(228)100(44-47-117(159)210)177-130(222)80(9)173-133(225)97(33-24-51-167-154(162)163)178-134(226)98(34-25-52-168-155(164)165)180-149(241)114(73-201)193-145(237)112(65-124(219)220)189-139(231)103(56-78(5)6)183-140(232)104(59-87-35-39-92(207)40-36-87)184-135(227)96(32-22-23-49-156)179-148(240)113(72-200)192-141(233)105(60-88-37-41-93(208)42-38-88)185-144(236)111(64-123(217)218)190-150(242)115(74-202)194-153(245)128(83(12)205)198-147(239)107(58-86-28-18-15-19-29-86)191-152(244)127(82(11)204)195-120(213)69-170-131(223)99(43-46-116(158)209)176-119(212)68-171-132(224)109(174-84(13)206)62-90-67-166-75-172-90/h14-21,26-31,35-42,66-67,75-83,91,96-115,125-128,169,200-205,207-208H,22-25,32-34,43-65,68-74,156-157H2,1-13H3,(H2,158,209)(H2,159,210)(H2,160,211)(H2,161,221)(H,166,172)(H,170,223)(H,171,224)(H,173,225)(H,174,206)(H,175,230)(H,176,212)(H,177,222)(H,178,226)(H,179,240)(H,180,241)(H,181,243)(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,191,244)(H,192,233)(H,193,237)(H,194,245)(H,195,213)(H,196,214)(H,197,238)(H,198,239)(H,215,216)(H,217,218)(H,219,220)(H4,162,163,167)(H4,164,165,168)/t80-,81+,82+,83+,91-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,125-,126-,127-,128-/m0/s1
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| InChIKey |
RMOCEFSULFUIQQ-WHKBIWEFSA-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