General Information of the Compound
| Compound ID |
CP0539699
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-2-methylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-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 |
C151H224N46O46S
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| Molecular Weight |
3451.796
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(C)(C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C151H224N46O46S/c1-72(2)50-95(130(224)176-94(42-49-244-13)129(223)184-102(58-112(157)207)139(233)196-120(78(10)203)147(241)242)179-134(228)101(56-83-65-168-87-32-18-17-31-85(83)87)183-128(222)93(38-41-111(156)206)177-144(238)117(74(5)6)194-137(231)97(52-79-26-15-14-16-27-79)181-135(229)103(59-114(209)210)185-127(221)92(37-40-110(155)205)172-121(215)75(7)171-124(218)89(34-24-47-166-149(158)159)173-126(220)90(35-25-48-167-150(160)161)192-148(243)151(11,12)197-143(237)105(61-116(213)214)187-131(225)96(51-73(3)4)178-132(226)98(53-80-28-21-44-162-62-80)180-125(219)88(33-19-20-43-152)174-141(235)107(69-199)190-133(227)99(54-81-29-22-45-163-63-81)182-136(230)104(60-115(211)212)186-142(236)108(70-200)191-146(240)119(77(9)202)195-138(232)100(55-82-30-23-46-164-64-82)188-145(239)118(76(8)201)193-113(208)67-169-123(217)91(36-39-109(154)204)175-140(234)106(68-198)189-122(216)86(153)57-84-66-165-71-170-84/h14-18,21-23,26-32,44-46,62-66,71-78,86,88-108,117-120,168,198-203H,19-20,24-25,33-43,47-61,67-70,152-153H2,1-13H3,(H2,154,204)(H2,155,205)(H2,156,206)(H2,157,207)(H,165,170)(H,169,217)(H,171,218)(H,172,215)(H,173,220)(H,174,235)(H,175,234)(H,176,224)(H,177,238)(H,178,226)(H,179,228)(H,180,219)(H,181,229)(H,182,230)(H,183,222)(H,184,223)(H,185,221)(H,186,236)(H,187,225)(H,188,239)(H,189,216)(H,190,227)(H,191,240)(H,192,243)(H,193,208)(H,194,231)(H,195,232)(H,196,233)(H,197,237)(H,209,210)(H,211,212)(H,213,214)(H,241,242)(H4,158,159,166)(H4,160,161,167)/t75-,76+,77+,78+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-/m0/s1
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| InChIKey |
YXVLUFSQEXLDSJ-LUSBJLAISA-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