General Information of the Compound
| Compound ID |
CP0177920
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| Compound Name |
20-[[(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]-20-oxoicosanoic acid
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| Structure |
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| Formula |
C189H295N45O59
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| Molecular Weight |
4141.695
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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)CCCCCCCCCCCCCCCCCCC(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/C189H295N45O59/c1-18-107(10)156(182(284)210-110(13)161(263)218-135(88-116-91-202-121-52-42-41-51-119(116)121)172(274)220-131(84-104(4)5)173(275)230-154(105(6)7)180(282)217-123(55-46-74-201-188(194)195)164(266)203-93-143(244)211-122(54-45-73-200-187(192)193)163(265)206-96-153(259)260)232-174(276)133(85-113-47-35-33-36-48-113)221-169(271)128(66-71-151(255)256)216-168(270)124(53-43-44-72-197-146(247)100-292-81-80-291-78-76-199-147(248)101-293-82-79-290-77-75-198-141(242)68-63-129(185(287)288)213-142(243)56-39-31-29-27-25-23-21-19-20-22-24-26-28-30-32-40-57-148(249)250)214-160(262)109(12)208-159(261)108(11)209-167(269)127(62-67-140(191)241)212-144(245)94-204-165(267)125(64-69-149(251)252)215-170(272)130(83-103(2)3)219-171(273)132(87-115-58-60-118(240)61-59-115)222-177(279)137(97-235)225-179(281)139(99-237)226-181(283)155(106(8)9)231-176(278)136(90-152(257)258)223-178(280)138(98-236)227-184(286)158(112(15)239)233-175(277)134(86-114-49-37-34-38-50-114)224-183(285)157(111(14)238)229-145(246)95-205-166(268)126(65-70-150(253)254)228-186(289)189(16,17)234-162(264)120(190)89-117-92-196-102-207-117/h33-38,41-42,47-52,58-61,91-92,102-112,120,122-139,154-158,202,235-240H,18-32,39-40,43-46,53-57,62-90,93-101,190H2,1-17H3,(H2,191,241)(H,196,207)(H,197,247)(H,198,242)(H,199,248)(H,203,266)(H,204,267)(H,205,268)(H,206,265)(H,208,261)(H,209,269)(H,210,284)(H,211,244)(H,212,245)(H,213,243)(H,214,262)(H,215,272)(H,216,270)(H,217,282)(H,218,263)(H,219,273)(H,220,274)(H,221,271)(H,222,279)(H,223,280)(H,224,285)(H,225,281)(H,226,283)(H,227,286)(H,228,289)(H,229,246)(H,230,275)(H,231,278)(H,232,276)(H,233,277)(H,234,264)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,287,288)(H4,192,193,200)(H4,194,195,201)/t107-,108-,109-,110-,111+,112+,120-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,154-,155-,156-,157-,158-/m0/s1
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| InChIKey |
JWSKEGQNUDIKQI-YAKGYXRMSA-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