General Information of the Compound
| Compound ID |
CP0524155
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C138H218N46O34
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| Molecular Weight |
3065.55
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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](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C138H218N46O34/c1-14-73(9)108(129(214)172-87(39-26-52-154-135(144)145)116(201)164-76(12)111(196)181-107(72(7)8)128(213)183-109(74(10)15-2)130(215)176-94(58-78-31-18-16-19-32-78)123(208)168-89(41-28-54-156-137(148)149)120(205)178-97(67-185)114(199)160-63-101(189)159-64-102(190)167-99(69-187)125(210)169-88(40-27-53-155-136(146)147)119(204)177-96(132(217)218)61-81-62-158-85-37-23-22-35-83(81)85)182-124(209)95(59-79-33-20-17-21-34-79)174-121(206)91(48-49-105(193)194)170-117(202)86(38-25-51-153-134(142)143)166-103(191)65-162-115(200)98(68-186)179-122(207)92(57-70(3)4)173-118(203)90(42-29-55-157-138(150)151)171-127(212)106(71(5)6)180-104(192)66-161-113(198)93(60-80-44-46-82(188)47-45-80)175-126(211)100-43-30-56-184(100)131(216)77(13)165-110(195)75(11)163-112(197)84(139)36-24-50-152-133(140)141/h16-23,31-35,37,44-47,62,70-77,84,86-100,106-109,158,185-188H,14-15,24-30,36,38-43,48-61,63-69,139H2,1-13H3,(H,159,189)(H,160,199)(H,161,198)(H,162,200)(H,163,197)(H,164,201)(H,165,195)(H,166,191)(H,167,190)(H,168,208)(H,169,210)(H,170,202)(H,171,212)(H,172,214)(H,173,203)(H,174,206)(H,175,211)(H,176,215)(H,177,204)(H,178,205)(H,179,207)(H,180,192)(H,181,196)(H,182,209)(H,183,213)(H,193,194)(H,217,218)(H4,140,141,152)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H4,150,151,157)/t73-,74-,75-,76-,77-,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,106-,107-,108-,109-/m0/s1
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| InChIKey |
AZDWNRQVHUSYIK-FBAKYLSTSA-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