General Information of the Compound
| Compound ID |
CP0411471
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| Compound Name |
18-[[(1S)-4-[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]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C181H280N44O56
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| Molecular Weight |
3968.483
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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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(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/C181H280N44O56/c1-18-100(10)148(174(274)201-103(13)153(253)209-128(82-109-85-193-114-50-40-39-49-112(109)114)164(264)211-124(78-97(4)5)165(265)221-146(98(6)7)172(272)208-116(53-44-72-192-180(186)187)156(256)194-87-136(235)202-115(52-43-71-191-179(184)185)155(255)197-90-145(249)250)223-166(266)126(79-106-45-33-31-34-46-106)212-161(261)121(64-69-143(245)246)207-160(260)117(51-41-42-70-189-139(238)94-281-76-75-280-74-73-190-134(233)66-61-122(177(277)278)204-135(234)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-140(239)240)205-152(252)102(12)199-151(251)101(11)200-159(259)120(60-65-133(183)232)203-137(236)88-195-157(257)118(62-67-141(241)242)206-162(262)123(77-96(2)3)210-163(263)125(81-108-56-58-111(231)59-57-108)213-169(269)130(91-226)216-171(271)132(93-228)217-173(273)147(99(8)9)222-168(268)129(84-144(247)248)214-170(270)131(92-227)218-176(276)150(105(15)230)224-167(267)127(80-107-47-35-32-36-48-107)215-175(275)149(104(14)229)220-138(237)89-196-158(258)119(63-68-142(243)244)219-178(279)181(16,17)225-154(254)113(182)83-110-86-188-95-198-110/h31-36,39-40,45-50,56-59,85-86,95-105,113,115-132,146-150,193,226-231H,18-30,37-38,41-44,51-55,60-84,87-94,182H2,1-17H3,(H2,183,232)(H,188,198)(H,189,238)(H,190,233)(H,194,256)(H,195,257)(H,196,258)(H,197,255)(H,199,251)(H,200,259)(H,201,274)(H,202,235)(H,203,236)(H,204,234)(H,205,252)(H,206,262)(H,207,260)(H,208,272)(H,209,253)(H,210,263)(H,211,264)(H,212,261)(H,213,269)(H,214,270)(H,215,275)(H,216,271)(H,217,273)(H,218,276)(H,219,279)(H,220,237)(H,221,265)(H,222,268)(H,223,266)(H,224,267)(H,225,254)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,277,278)(H4,184,185,191)(H4,186,187,192)/t100-,101-,102-,103-,104+,105+,113-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-,150-/m0/s1
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| InChIKey |
HCCNQOAFMDQTKS-QNBJBFIBSA-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