General Information of the Compound
| Compound ID |
CP0411461
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| Compound Name |
14-[[(1S)-4-[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]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
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| Structure |
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| Formula |
C183H283N45O59
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| Molecular Weight |
4057.533
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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)CC[C@H](NC(=O)CCCCCCCCCCCCC(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/C183H283N45O59/c1-18-101(10)150(176(278)204-104(13)155(257)212-129(82-110-85-196-115-46-36-35-45-113(110)115)166(268)214-125(78-98(4)5)167(269)224-148(99(6)7)174(276)211-117(49-40-68-195-182(188)189)158(260)197-87-137(238)205-116(48-39-67-194-181(186)187)157(259)200-90-147(253)254)226-168(270)127(79-107-41-29-27-30-42-107)215-163(265)122(60-65-145(249)250)210-162(264)118(47-37-38-66-191-140(241)94-286-75-74-285-72-70-193-141(242)95-287-76-73-284-71-69-192-135(236)62-57-123(179(281)282)207-136(237)50-33-25-23-21-19-20-22-24-26-34-51-142(243)244)208-154(256)103(12)202-153(255)102(11)203-161(263)121(56-61-134(185)235)206-138(239)88-198-159(261)119(58-63-143(245)246)209-164(266)124(77-97(2)3)213-165(267)126(81-109-52-54-112(234)55-53-109)216-171(273)131(91-229)219-173(275)133(93-231)220-175(277)149(100(8)9)225-170(272)130(84-146(251)252)217-172(274)132(92-230)221-178(280)152(106(15)233)227-169(271)128(80-108-43-31-28-32-44-108)218-177(279)151(105(14)232)223-139(240)89-199-160(262)120(59-64-144(247)248)222-180(283)183(16,17)228-156(258)114(184)83-111-86-190-96-201-111/h27-32,35-36,41-46,52-55,85-86,96-106,114,116-133,148-152,196,229-234H,18-26,33-34,37-40,47-51,56-84,87-95,184H2,1-17H3,(H2,185,235)(H,190,201)(H,191,241)(H,192,236)(H,193,242)(H,197,260)(H,198,261)(H,199,262)(H,200,259)(H,202,255)(H,203,263)(H,204,278)(H,205,238)(H,206,239)(H,207,237)(H,208,256)(H,209,266)(H,210,264)(H,211,276)(H,212,257)(H,213,267)(H,214,268)(H,215,265)(H,216,273)(H,217,274)(H,218,279)(H,219,275)(H,220,277)(H,221,280)(H,222,283)(H,223,240)(H,224,269)(H,225,272)(H,226,270)(H,227,271)(H,228,258)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,281,282)(H4,186,187,194)(H4,188,189,195)/t101-,102-,103-,104-,105+,106+,114-,116-,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 |
RCBBYBSBWQVWON-HHMWZMQBSA-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