General Information of the Compound
| Compound ID |
CP0432856
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| Compound Name |
(2S)-6-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]hexanoic acid
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| Structure |
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| Formula |
C155H250N46O47
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| Molecular Weight |
3509.98
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C155H250N46O47/c1-17-79(12)122(150(244)192-101(59-76(6)7)139(233)188-105(64-113(162)209)128(222)172-70-116(212)176-98(153(247)248)36-24-28-54-159)199-147(241)111(72-203)196-142(236)107(66-115(164)211)189-138(232)100(58-75(4)5)185-140(234)102(61-85-39-43-88(206)44-40-85)186-133(227)92(34-22-26-52-157)178-131(225)93(35-23-27-53-158)182-148(242)120(77(8)9)197-125(219)80(13)174-129(223)97(48-50-117(213)214)181-135(229)96(47-49-112(161)208)180-130(224)91(33-21-25-51-156)177-132(226)94(37-29-55-170-154(165)166)179-137(231)99(57-74(2)3)184-134(228)95(38-30-56-171-155(167)168)183-151(245)123(82(15)204)200-144(238)103(62-86-41-45-89(207)46-42-86)187-141(235)106(65-114(163)210)190-143(237)109(68-119(217)218)194-152(246)124(83(16)205)201-145(239)104(60-84-31-19-18-20-32-84)193-149(243)121(78(10)11)198-126(220)81(14)175-136(230)108(67-118(215)216)191-146(240)110(71-202)195-127(221)90(160)63-87-69-169-73-173-87/h18-20,31-32,39-46,69,73-83,90-111,120-124,202-207H,17,21-30,33-38,47-68,70-72,156-160H2,1-16H3,(H2,161,208)(H2,162,209)(H2,163,210)(H2,164,211)(H,169,173)(H,172,222)(H,174,223)(H,175,230)(H,176,212)(H,177,226)(H,178,225)(H,179,231)(H,180,224)(H,181,229)(H,182,242)(H,183,245)(H,184,228)(H,185,234)(H,186,227)(H,187,235)(H,188,233)(H,189,232)(H,190,237)(H,191,240)(H,192,244)(H,193,243)(H,194,246)(H,195,221)(H,196,236)(H,197,219)(H,198,220)(H,199,241)(H,200,238)(H,201,239)(H,213,214)(H,215,216)(H,217,218)(H,247,248)(H4,165,166,170)(H4,167,168,171)/t79-,80-,81-,82+,83+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-,124-/m0/s1
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| InChIKey |
MIPNALYNRMMYFE-HBXFPQPYSA-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