General Information of the Compound
| Compound ID |
CP0374910
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| Compound Name |
18-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-6-(carboxymethylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C182H284N44O56
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| Molecular Weight |
3984.526
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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](CCCNC(N)=N)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](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C182H284N44O56/c1-18-103(10)150(176(275)203-106(13)155(254)210-130(84-112-87-195-117-50-40-39-49-115(112)117)166(265)212-126(80-100(4)5)167(266)222-148(101(6)7)174(273)209-119(52-43-69-193-180(185)186)158(257)196-89-137(235)204-118(157(256)199-92-147(250)251)51-41-42-68-190-140(238)96-281-77-76-280-74-72-192-141(239)97-282-78-75-279-73-71-191-136(234)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-142(240)241)224-168(267)128(81-109-45-33-31-34-46-109)213-163(262)124(63-67-145(246)247)208-162(261)120(53-44-70-194-181(187)188)206-154(253)105(12)201-153(252)104(11)202-161(260)123(60-64-135(184)233)205-138(236)90-197-159(258)121(61-65-143(242)243)207-164(263)125(79-99(2)3)211-165(264)127(83-111-56-58-114(232)59-57-111)214-171(270)132(93-227)217-173(272)134(95-229)218-175(274)149(102(8)9)223-170(269)131(86-146(248)249)215-172(271)133(94-228)219-178(277)152(108(15)231)225-169(268)129(82-110-47-35-32-36-48-110)216-177(276)151(107(14)230)221-139(237)91-198-160(259)122(62-66-144(244)245)220-179(278)182(16,17)226-156(255)116(183)85-113-88-189-98-200-113/h31-36,39-40,45-50,56-59,87-88,98-108,116,118-134,148-152,195,227-232H,18-30,37-38,41-44,51-55,60-86,89-97,183H2,1-17H3,(H2,184,233)(H,189,200)(H,190,238)(H,191,234)(H,192,239)(H,196,257)(H,197,258)(H,198,259)(H,199,256)(H,201,252)(H,202,260)(H,203,275)(H,204,235)(H,205,236)(H,206,253)(H,207,263)(H,208,261)(H,209,273)(H,210,254)(H,211,264)(H,212,265)(H,213,262)(H,214,270)(H,215,271)(H,216,276)(H,217,272)(H,218,274)(H,219,277)(H,220,278)(H,221,237)(H,222,266)(H,223,269)(H,224,267)(H,225,268)(H,226,255)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,185,186,193)(H4,187,188,194)/t103-,104-,105-,106-,107+,108+,116-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,148-,149-,150-,151-,152-/m0/s1
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| InChIKey |
BXOZOFYLJAJFKS-SENWUGENSA-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