General Information of the Compound
| Compound ID |
CP0374922
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| Compound Name |
22-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(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-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]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]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-22-oxodocosanoic acid
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| Structure |
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| Formula |
C191H299N45O59
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| Molecular Weight |
4169.749
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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)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O)C(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(C)(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/C191H299N45O59/c1-18-109(10)158(184(286)212-112(13)163(265)220-137(90-118-93-204-123-54-44-43-53-121(118)123)174(276)222-133(86-106(4)5)175(277)232-156(107(6)7)182(284)219-125(57-48-76-203-190(196)197)166(268)205-95-145(246)213-124(56-47-75-202-189(194)195)165(267)208-98-155(261)262)234-176(278)135(87-115-49-37-35-38-50-115)223-171(273)130(68-73-153(257)258)218-170(272)126(55-45-46-74-199-148(249)102-294-83-82-293-80-78-201-149(250)103-295-84-81-292-79-77-200-143(244)70-65-131(187(289)290)215-144(245)58-41-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-42-59-150(251)252)216-162(264)111(12)210-161(263)110(11)211-169(271)129(64-69-142(193)243)214-146(247)96-206-167(269)127(66-71-151(253)254)217-172(274)132(85-105(2)3)221-173(275)134(89-117-60-62-120(242)63-61-117)224-179(281)139(99-237)227-181(283)141(101-239)228-183(285)157(108(8)9)233-178(280)138(92-154(259)260)225-180(282)140(100-238)229-186(288)160(114(15)241)235-177(279)136(88-116-51-39-36-40-52-116)226-185(287)159(113(14)240)231-147(248)97-207-168(270)128(67-72-152(255)256)230-188(291)191(16,17)236-164(266)122(192)91-119-94-198-104-209-119/h35-40,43-44,49-54,60-63,93-94,104-114,122,124-141,156-160,204,237-242H,18-34,41-42,45-48,55-59,64-92,95-103,192H2,1-17H3,(H2,193,243)(H,198,209)(H,199,249)(H,200,244)(H,201,250)(H,205,268)(H,206,269)(H,207,270)(H,208,267)(H,210,263)(H,211,271)(H,212,286)(H,213,246)(H,214,247)(H,215,245)(H,216,264)(H,217,274)(H,218,272)(H,219,284)(H,220,265)(H,221,275)(H,222,276)(H,223,273)(H,224,281)(H,225,282)(H,226,287)(H,227,283)(H,228,285)(H,229,288)(H,230,291)(H,231,248)(H,232,277)(H,233,280)(H,234,278)(H,235,279)(H,236,266)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,289,290)(H4,194,195,202)(H4,196,197,203)/t109-,110-,111-,112-,113+,114+,122-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,156-,157-,158-,159-,160-/m0/s1
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| InChIKey |
PLGAAYVKEOSPJN-WBBCNUNJSA-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