General Information of the Compound
| Compound ID |
CP0374907
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| Compound Name |
18-[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]acetyl]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]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C180H280N44O56
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| Molecular Weight |
3956.472
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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)CCCCCCCCCCCCCCCCC(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)CNC(=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/C180H280N44O56/c1-16-102(10)150(176(274)202-105(13)155(253)210-129(82-111-85-193-116-48-38-37-47-114(111)116)166(264)212-125(78-99(4)5)167(265)221-148(100(6)7)174(272)209-118(51-42-68-192-180(185)186)158(256)195-88-137(234)203-117(50-41-67-191-179(183)184)157(255)198-91-147(249)250)223-168(266)127(79-108-43-31-29-32-44-108)213-163(261)123(61-65-145(245)246)208-162(260)119(49-39-40-66-188-140(237)95-279-75-74-278-72-70-190-141(238)96-280-76-73-277-71-69-189-135(232)52-35-27-25-23-21-19-17-18-20-22-24-26-28-36-53-142(239)240)206-154(252)104(12)200-153(251)103(11)201-161(259)122(58-62-134(182)231)205-138(235)89-196-160(258)121(60-64-144(243)244)207-164(262)124(77-98(2)3)211-165(263)126(81-110-54-56-113(230)57-55-110)214-171(269)131(92-225)217-173(271)133(94-227)218-175(273)149(101(8)9)222-170(268)130(84-146(247)248)215-172(270)132(93-226)219-178(276)152(107(15)229)224-169(267)128(80-109-45-33-30-34-46-109)216-177(275)151(106(14)228)220-139(236)90-197-159(257)120(59-63-143(241)242)204-136(233)87-194-156(254)115(181)83-112-86-187-97-199-112/h29-34,37-38,43-48,54-57,85-86,97-107,115,117-133,148-152,193,225-230H,16-28,35-36,39-42,49-53,58-84,87-96,181H2,1-15H3,(H2,182,231)(H,187,199)(H,188,237)(H,189,232)(H,190,238)(H,194,254)(H,195,256)(H,196,258)(H,197,257)(H,198,255)(H,200,251)(H,201,259)(H,202,274)(H,203,234)(H,204,233)(H,205,235)(H,206,252)(H,207,262)(H,208,260)(H,209,272)(H,210,253)(H,211,263)(H,212,264)(H,213,261)(H,214,269)(H,215,270)(H,216,275)(H,217,271)(H,218,273)(H,219,276)(H,220,236)(H,221,265)(H,222,268)(H,223,266)(H,224,267)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H4,183,184,191)(H4,185,186,192)/t102-,103-,104-,105-,106+,107+,115-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,148-,149-,150-,151-,152-/m0/s1
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| InChIKey |
KOFGSDYGAXZVFP-RXYQVYMJSA-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