General Information of the Compound
| Compound ID |
CP0106720
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| Compound Name |
(4S)-5-[[3-[[(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]-4-methyl-1-oxopentan-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]-3-oxopropyl]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 |
C150H228N40O45
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| Molecular Weight |
3311.709
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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)CCNC(=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)C)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/C150H228N40O45/c1-17-77(10)120(147(233)168-81(14)127(213)176-105(62-87-65-161-92-36-25-24-35-90(87)92)137(223)178-101(58-74(4)5)138(224)187-118(75(6)7)145(231)175-94(37-26-28-53-151)130(216)162-67-112(199)169-93(123(155)209)39-30-55-160-150(156)157)189-139(225)103(59-84-31-20-18-21-32-84)179-134(220)99(47-51-116(205)206)174-133(219)95(38-27-29-54-152)171-125(211)79(12)165-124(210)78(11)167-132(218)98(44-48-110(154)197)170-113(200)68-163-131(217)97(46-50-115(203)204)173-135(221)100(57-73(2)3)177-136(222)102(61-86-40-42-89(196)43-41-86)180-142(228)107(69-191)183-144(230)109(71-193)184-146(232)119(76(8)9)188-141(227)106(64-117(207)208)181-143(229)108(70-192)185-149(235)122(83(16)195)190-140(226)104(60-85-33-22-19-23-34-85)182-148(234)121(82(15)194)186-111(198)52-56-159-129(215)96(45-49-114(201)202)172-126(212)80(13)166-128(214)91(153)63-88-66-158-72-164-88/h18-25,31-36,40-43,65-66,72-83,91,93-109,118-122,161,191-196H,17,26-30,37-39,44-64,67-71,151-153H2,1-16H3,(H2,154,197)(H2,155,209)(H,158,164)(H,159,215)(H,162,216)(H,163,217)(H,165,210)(H,166,214)(H,167,218)(H,168,233)(H,169,199)(H,170,200)(H,171,211)(H,172,212)(H,173,221)(H,174,219)(H,175,231)(H,176,213)(H,177,222)(H,178,223)(H,179,220)(H,180,228)(H,181,229)(H,182,234)(H,183,230)(H,184,232)(H,185,235)(H,186,198)(H,187,224)(H,188,227)(H,189,225)(H,190,226)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H4,156,157,160)/t77-,78-,79-,80-,81-,82+,83+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-,121-,122-/m0/s1
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| InChIKey |
QEUCFPMKLCLBED-IUCXRUHZSA-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