General Information of the Compound
| Compound ID |
CP0422776
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5,5,5-trifluoro-1-oxo-4-(trifluoromethyl)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C149H220F6N40O45
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| Molecular Weight |
3405.622
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C149H220F6N40O45/c1-15-73(8)117(144(238)173-77(12)124(218)181-100(57-83-61-165-88-34-23-22-33-86(83)88)134(228)185-101(59-106(148(150,151)152)149(153,154)155)137(231)192-115(71(4)5)142(236)180-90(35-24-26-50-156)126(220)166-63-108(203)174-89(120(160)214)37-28-52-164-147(161)162)194-135(229)98(54-80-29-18-16-19-30-80)183-131(225)95(45-49-113(210)211)179-130(224)91(36-25-27-51-157)176-122(216)75(10)170-121(215)74(9)172-129(223)94(42-46-107(159)202)175-109(204)64-167-128(222)93(44-48-112(208)209)178-132(226)96(53-70(2)3)182-133(227)97(56-82-38-40-85(201)41-39-82)184-139(233)103(66-196)188-141(235)105(68-198)189-143(237)116(72(6)7)193-138(232)102(60-114(212)213)186-140(234)104(67-197)190-146(240)119(79(14)200)195-136(230)99(55-81-31-20-17-21-32-81)187-145(239)118(78(13)199)191-110(205)65-168-127(221)92(43-47-111(206)207)177-123(217)76(11)171-125(219)87(158)58-84-62-163-69-169-84/h16-23,29-34,38-41,61-62,69-79,87,89-106,115-119,165,196-201H,15,24-28,35-37,42-60,63-68,156-158H2,1-14H3,(H2,159,202)(H2,160,214)(H,163,169)(H,166,220)(H,167,222)(H,168,221)(H,170,215)(H,171,219)(H,172,223)(H,173,238)(H,174,203)(H,175,204)(H,176,216)(H,177,217)(H,178,226)(H,179,224)(H,180,236)(H,181,218)(H,182,227)(H,183,225)(H,184,233)(H,185,228)(H,186,234)(H,187,239)(H,188,235)(H,189,237)(H,190,240)(H,191,205)(H,192,231)(H,193,232)(H,194,229)(H,195,230)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H4,161,162,164)/t73-,74-,75-,76-,77-,78+,79+,87-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,115-,116-,117-,118-,119-/m0/s1
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| InChIKey |
OAZDXEPAWVSOPF-DPJLHAISSA-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