General Information of the Compound
| Compound ID |
CP0456612
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| Compound Name |
18-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-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]-6-oxohexyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C169H260N42O50
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| Molecular Weight |
3680.183
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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](CCCCNC(=O)CCCCCCCCCCCCCCCCC(O)=O)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)Cc1c[nH]cn1)[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](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C169H260N42O50/c1-17-92(10)138(165(259)189-96(14)144(238)197-120(75-102-78-180-107-49-39-38-48-105(102)107)155(249)199-116(71-89(4)5)156(250)208-136(90(6)7)163(257)196-109(52-43-69-179-169(174)175)147(241)181-80-127(220)190-108(51-42-68-178-168(172)173)146(240)184-83-135(233)234)210-157(251)118(72-99-44-32-30-33-45-99)200-152(246)114(62-66-133(229)230)195-151(245)110(50-40-41-67-177-126(219)53-36-28-26-24-22-20-18-19-21-23-25-27-29-37-54-130(223)224)192-142(236)94(12)186-141(235)93(11)188-150(244)113(59-63-125(171)218)191-128(221)81-182-149(243)112(61-65-132(227)228)194-153(247)115(70-88(2)3)198-154(248)117(74-101-55-57-104(217)58-56-101)201-160(254)122(84-212)204-162(256)124(86-214)205-164(258)137(91(8)9)209-159(253)121(77-134(231)232)202-161(255)123(85-213)206-167(261)140(98(16)216)211-158(252)119(73-100-46-34-31-35-47-100)203-166(260)139(97(15)215)207-129(222)82-183-148(242)111(60-64-131(225)226)193-143(237)95(13)187-145(239)106(170)76-103-79-176-87-185-103/h30-35,38-39,44-49,55-58,78-79,87-98,106,108-124,136-140,180,212-217H,17-29,36-37,40-43,50-54,59-77,80-86,170H2,1-16H3,(H2,171,218)(H,176,185)(H,177,219)(H,181,241)(H,182,243)(H,183,242)(H,184,240)(H,186,235)(H,187,239)(H,188,244)(H,189,259)(H,190,220)(H,191,221)(H,192,236)(H,193,237)(H,194,247)(H,195,245)(H,196,257)(H,197,238)(H,198,248)(H,199,249)(H,200,246)(H,201,254)(H,202,255)(H,203,260)(H,204,256)(H,205,258)(H,206,261)(H,207,222)(H,208,250)(H,209,253)(H,210,251)(H,211,252)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,172,173,178)(H4,174,175,179)/t92-,93-,94-,95-,96-,97+,98+,106-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,136-,137-,138-,139-,140-/m0/s1
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| InChIKey |
MLUJTGGIWHXRQB-WNSGYGCJSA-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