General Information of the Compound
| Compound ID |
CP0484489
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| Compound Name |
(2S)-5-[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]-2-(octadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C187H293N45O57
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| Molecular Weight |
4083.659
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](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](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)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)C(O)=O
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| InChI |
InChI=1S/C187H293N45O57/c1-19-21-22-23-24-25-26-27-28-29-30-31-32-33-40-56-141(241)211-128(183(283)284)62-67-140(240)196-74-76-286-78-81-289-100-146(246)197-75-77-287-79-80-288-99-145(245)195-71-44-43-53-123(166(266)214-127(65-70-149(251)252)167(267)219-132(84-112-47-36-34-37-48-112)172(272)230-154(106(11)20-2)180(280)208-109(14)159(259)216-134(87-115-90-200-120-52-42-41-51-118(115)120)170(270)218-130(83-103(5)6)171(271)228-152(104(7)8)178(278)215-122(55-46-73-199-186(192)193)162(262)201-92-142(242)209-121(54-45-72-198-185(190)191)161(261)204-95-151(255)256)212-158(258)108(13)206-157(257)107(12)207-165(265)126(61-66-139(189)239)210-143(243)93-202-163(263)124(63-68-147(247)248)213-168(268)129(82-102(3)4)217-169(269)131(86-114-57-59-117(238)60-58-114)220-175(275)136(96-233)223-177(277)138(98-235)224-179(279)153(105(9)10)229-174(274)135(89-150(253)254)221-176(276)137(97-234)225-182(282)156(111(16)237)231-173(273)133(85-113-49-38-35-39-50-113)222-181(281)155(110(15)236)227-144(244)94-203-164(264)125(64-69-148(249)250)226-184(285)187(17,18)232-160(260)119(188)88-116-91-194-101-205-116/h34-39,41-42,47-52,57-60,90-91,101-111,119,121-138,152-156,200,233-238H,19-33,40,43-46,53-56,61-89,92-100,188H2,1-18H3,(H2,189,239)(H,194,205)(H,195,245)(H,196,240)(H,197,246)(H,201,262)(H,202,263)(H,203,264)(H,204,261)(H,206,257)(H,207,265)(H,208,280)(H,209,242)(H,210,243)(H,211,241)(H,212,258)(H,213,268)(H,214,266)(H,215,278)(H,216,259)(H,217,269)(H,218,270)(H,219,267)(H,220,275)(H,221,276)(H,222,281)(H,223,277)(H,224,279)(H,225,282)(H,226,285)(H,227,244)(H,228,271)(H,229,274)(H,230,272)(H,231,273)(H,232,260)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,283,284)(H4,190,191,198)(H4,192,193,199)/t106-,107-,108-,109-,110+,111+,119-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,152-,153-,154-,155-,156-/m0/s1
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| InChIKey |
QZBLFAVTTGYLAD-BNKADMEPSA-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