General Information of the Compound
| Compound ID |
CP0538388
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| Compound Name |
5-[[(5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-6-(carboxymethylamino)-6-oxohexyl]amino]-2-(octadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C174H269N43O51
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| Molecular Weight |
3779.316
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)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@@H](C)CC)C(C)C)C(=O)NCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C174H269N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-31-32-39-55-131(226)197-118(172(267)268)61-66-130(225)182-70-43-42-52-111(150(245)189-86-139(238)239)195-132(227)83-186-151(246)112(53-44-71-183-173(177)178)202-167(262)140(93(7)8)214-160(255)120(74-92(5)6)205-159(254)124(78-105-81-185-110-51-41-40-50-108(105)110)203-148(243)99(15)194-169(264)142(95(11)19-2)216-161(256)122(75-102-46-35-33-36-47-102)206-156(251)117(64-69-137(234)235)201-155(250)113(54-45-72-184-174(179)180)198-146(241)97(13)191-145(240)96(12)193-154(249)116(60-65-129(176)224)196-133(228)84-187-153(248)115(63-68-136(232)233)200-157(252)119(73-91(3)4)204-158(253)121(77-104-56-58-107(223)59-57-104)207-164(259)126(87-218)210-166(261)128(89-220)211-168(263)141(94(9)10)215-163(258)125(80-138(236)237)208-165(260)127(88-219)212-171(266)144(101(17)222)217-162(257)123(76-103-48-37-34-38-49-103)209-170(265)143(100(16)221)213-134(229)85-188-152(247)114(62-67-135(230)231)199-147(242)98(14)192-149(244)109(175)79-106-82-181-90-190-106/h33-38,40-41,46-51,56-59,81-82,90-101,109,111-128,140-144,185,218-223H,18-32,39,42-45,52-55,60-80,83-89,175H2,1-17H3,(H2,176,224)(H,181,190)(H,182,225)(H,186,246)(H,187,248)(H,188,247)(H,189,245)(H,191,240)(H,192,244)(H,193,249)(H,194,264)(H,195,227)(H,196,228)(H,197,226)(H,198,241)(H,199,242)(H,200,252)(H,201,250)(H,202,262)(H,203,243)(H,204,253)(H,205,254)(H,206,251)(H,207,259)(H,208,260)(H,209,265)(H,210,261)(H,211,263)(H,212,266)(H,213,229)(H,214,255)(H,215,258)(H,216,256)(H,217,257)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,267,268)(H4,177,178,183)(H4,179,180,184)/t95-,96-,97-,98-,99-,100+,101+,109-,111-,112-,113-,114-,115-,116-,117-,118?,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,140-,141-,142-,143-,144-/m0/s1
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| InChIKey |
ZYHWIUWXNSTLDT-IJAQWBBASA-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