General Information of the Compound
| Compound ID |
CP0449363
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| Compound Name |
16-[[(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]-16-oxohexadecanoic acid
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| Structure |
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| Formula |
C167H256N42O50
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| Molecular Weight |
3652.129
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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)CCCCCCCCCCCCCCC(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/C167H256N42O50/c1-17-90(10)136(163(257)187-94(14)142(236)195-118(73-100-76-178-105-47-37-36-46-103(100)105)153(247)197-114(69-87(4)5)154(248)206-134(88(6)7)161(255)194-107(50-41-67-177-167(172)173)145(239)179-78-125(218)188-106(49-40-66-176-166(170)171)144(238)182-81-133(231)232)208-155(249)116(70-97-42-30-28-31-43-97)198-150(244)112(60-64-131(227)228)193-149(243)108(48-38-39-65-175-124(217)51-34-26-24-22-20-18-19-21-23-25-27-35-52-128(221)222)190-140(234)92(12)184-139(233)91(11)186-148(242)111(57-61-123(169)216)189-126(219)79-180-147(241)110(59-63-130(225)226)192-151(245)113(68-86(2)3)196-152(246)115(72-99-53-55-102(215)56-54-99)199-158(252)120(82-210)202-160(254)122(84-212)203-162(256)135(89(8)9)207-157(251)119(75-132(229)230)200-159(253)121(83-211)204-165(259)138(96(16)214)209-156(250)117(71-98-44-32-29-33-45-98)201-164(258)137(95(15)213)205-127(220)80-181-146(240)109(58-62-129(223)224)191-141(235)93(13)185-143(237)104(168)74-101-77-174-85-183-101/h28-33,36-37,42-47,53-56,76-77,85-96,104,106-122,134-138,178,210-215H,17-27,34-35,38-41,48-52,57-75,78-84,168H2,1-16H3,(H2,169,216)(H,174,183)(H,175,217)(H,179,239)(H,180,241)(H,181,240)(H,182,238)(H,184,233)(H,185,237)(H,186,242)(H,187,257)(H,188,218)(H,189,219)(H,190,234)(H,191,235)(H,192,245)(H,193,243)(H,194,255)(H,195,236)(H,196,246)(H,197,247)(H,198,244)(H,199,252)(H,200,253)(H,201,258)(H,202,254)(H,203,256)(H,204,259)(H,205,220)(H,206,248)(H,207,251)(H,208,249)(H,209,250)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H4,170,171,176)(H4,172,173,177)/t90-,91-,92-,93-,94-,95+,96+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,134-,135-,136-,137-,138-/m0/s1
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| InChIKey |
GBRQTDWYCWNQNA-NXIUWWPJSA-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