General Information of the Compound
| Compound ID |
CP0411476
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-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]-1-oxohexan-2-yl]amino]-5-[[(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]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C190H298N44O59
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| Molecular Weight |
4142.723
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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](CCCCN)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C190H298N44O59/c1-17-109(10)158(184(284)209-111(12)162(262)218-137(90-117-93-202-122-52-39-38-51-120(117)122)174(274)220-133(86-106(4)5)175(275)230-156(107(6)7)182(282)217-124(53-40-43-73-191)165(265)203-95-145(244)210-123(56-46-76-201-189(195)196)164(264)206-98-155(259)260)232-176(276)135(87-114-47-32-30-33-48-114)221-171(271)130(67-72-153(255)256)216-170(270)126(54-41-44-74-192)214-169(269)125(55-42-45-75-198-148(247)102-292-83-82-291-80-78-200-149(248)103-293-84-81-290-79-77-199-143(242)69-64-131(187(287)288)212-144(243)57-36-28-26-24-22-20-18-19-21-23-25-27-29-37-58-150(249)250)213-161(261)110(11)208-168(268)129(63-68-142(194)241)211-146(245)96-204-166(266)127(65-70-151(251)252)215-172(272)132(85-105(2)3)219-173(273)134(89-116-59-61-119(240)62-60-116)222-179(279)139(99-235)225-181(281)141(101-237)226-183(283)157(108(8)9)231-178(278)138(92-154(257)258)223-180(280)140(100-236)227-186(286)160(113(14)239)233-177(277)136(88-115-49-34-31-35-50-115)224-185(285)159(112(13)238)229-147(246)97-205-167(267)128(66-71-152(253)254)228-188(289)190(15,16)234-163(263)121(193)91-118-94-197-104-207-118/h30-35,38-39,47-52,59-62,93-94,104-113,121,123-141,156-160,202,235-240H,17-29,36-37,40-46,53-58,63-92,95-103,191-193H2,1-16H3,(H2,194,241)(H,197,207)(H,198,247)(H,199,242)(H,200,248)(H,203,265)(H,204,266)(H,205,267)(H,206,264)(H,208,268)(H,209,284)(H,210,244)(H,211,245)(H,212,243)(H,213,261)(H,214,269)(H,215,272)(H,216,270)(H,217,282)(H,218,262)(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,234,263)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,287,288)(H4,195,196,201)/t109-,110-,111-,112+,113+,121-,123-,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 |
FXRCELWYQHBMTA-YCHIJIAYSA-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