General Information of the Compound
| Compound ID |
CP0505187
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| Compound Name |
5-[[(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)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-1-[[2-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-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]-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C193H302N42O55
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| Molecular Weight |
4090.778
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NC(CCC(O)=O)C(=O)NCCCC[C@H](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](CCCCNC(=O)C(CCC(O)=O)NC(=O)CCCCCCCCCCCCCCC)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)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C193H302N42O55/c1-19-22-24-26-28-30-32-34-36-38-40-42-50-68-147(243)212-130(75-81-152(248)249)169(267)199-86-56-54-65-128(172(270)203-99-149(245)214-127(67-58-88-201-193(196)197)171(269)206-102-158(260)261)220-188(286)159(109(8)9)232-181(279)137(90-108(6)7)223-180(278)141(94-121-97-202-126-64-53-52-63-124(121)126)221-167(265)115(16)211-190(288)161(111(12)21-3)234-182(280)139(91-118-59-46-44-47-60-118)224-177(275)135(79-85-156(256)257)219-176(274)129(66-55-57-87-200-170(268)131(76-82-153(250)251)213-148(244)69-51-43-41-39-37-35-33-31-29-27-25-23-20-2)216-165(263)113(14)208-164(262)112(13)210-175(273)134(74-80-146(195)242)215-150(246)100-204-174(272)133(78-84-155(254)255)218-178(276)136(89-107(4)5)222-179(277)138(93-120-70-72-123(241)73-71-120)225-185(283)143(103-236)228-187(285)145(105-238)229-189(287)160(110(10)11)233-184(282)142(96-157(258)259)226-186(284)144(104-237)230-192(290)163(117(18)240)235-183(281)140(92-119-61-48-45-49-62-119)227-191(289)162(116(17)239)231-151(247)101-205-173(271)132(77-83-154(252)253)217-166(264)114(15)209-168(266)125(194)95-122-98-198-106-207-122/h44-49,52-53,59-64,70-73,97-98,106-117,125,127-145,159-163,202,236-241H,19-43,50-51,54-58,65-69,74-96,99-105,194H2,1-18H3,(H2,195,242)(H,198,207)(H,199,267)(H,200,268)(H,203,270)(H,204,272)(H,205,271)(H,206,269)(H,208,262)(H,209,266)(H,210,273)(H,211,288)(H,212,243)(H,213,244)(H,214,245)(H,215,246)(H,216,263)(H,217,264)(H,218,276)(H,219,274)(H,220,286)(H,221,265)(H,222,277)(H,223,278)(H,224,275)(H,225,283)(H,226,284)(H,227,289)(H,228,285)(H,229,287)(H,230,290)(H,231,247)(H,232,279)(H,233,282)(H,234,280)(H,235,281)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H4,196,197,201)/t111-,112-,113-,114-,115-,116+,117+,125-,127-,128-,129-,130?,131?,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,159-,160-,161-,162-,163-/m0/s1
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| InChIKey |
GWDCSHUMZJYEDQ-MACPKITOSA-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