General Information of the Compound
| Compound ID |
CP0445221
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| Compound Name |
12-[[(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]-12-oxododecanoic acid
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| Structure |
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| Formula |
C181H279N45O59
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| Molecular Weight |
4029.479
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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)CCCCCCCCCCC(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/C181H279N45O59/c1-18-99(10)148(174(276)202-102(13)153(255)210-127(80-108-83-194-113-44-34-33-43-111(108)113)164(266)212-123(76-96(4)5)165(267)222-146(97(6)7)172(274)209-115(47-38-66-193-180(186)187)156(258)195-85-135(236)203-114(46-37-65-192-179(184)185)155(257)198-88-145(251)252)224-166(268)125(77-105-39-27-25-28-40-105)213-161(263)120(58-63-143(247)248)208-160(262)116(45-35-36-64-189-138(239)92-284-73-72-283-70-68-191-139(240)93-285-74-71-282-69-67-190-133(234)60-55-121(177(279)280)205-134(235)48-31-23-21-19-20-22-24-32-49-140(241)242)206-152(254)101(12)200-151(253)100(11)201-159(261)119(54-59-132(183)233)204-136(237)86-196-157(259)117(56-61-141(243)244)207-162(264)122(75-95(2)3)211-163(265)124(79-107-50-52-110(232)53-51-107)214-169(271)129(89-227)217-171(273)131(91-229)218-173(275)147(98(8)9)223-168(270)128(82-144(249)250)215-170(272)130(90-228)219-176(278)150(104(15)231)225-167(269)126(78-106-41-29-26-30-42-106)216-175(277)149(103(14)230)221-137(238)87-197-158(260)118(57-62-142(245)246)220-178(281)181(16,17)226-154(256)112(182)81-109-84-188-94-199-109/h25-30,33-34,39-44,50-53,83-84,94-104,112,114-131,146-150,194,227-232H,18-24,31-32,35-38,45-49,54-82,85-93,182H2,1-17H3,(H2,183,233)(H,188,199)(H,189,239)(H,190,234)(H,191,240)(H,195,258)(H,196,259)(H,197,260)(H,198,257)(H,200,253)(H,201,261)(H,202,276)(H,203,236)(H,204,237)(H,205,235)(H,206,254)(H,207,264)(H,208,262)(H,209,274)(H,210,255)(H,211,265)(H,212,266)(H,213,263)(H,214,271)(H,215,272)(H,216,277)(H,217,273)(H,218,275)(H,219,278)(H,220,281)(H,221,238)(H,222,267)(H,223,270)(H,224,268)(H,225,269)(H,226,256)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,279,280)(H4,184,185,192)(H4,186,187,193)/t99-,100-,101-,102-,103+,104+,112-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,146-,147-,148-,149-,150-/m0/s1
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| InChIKey |
QMPTWTABLIOLOR-ANWBFDQBSA-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