General Information of the Compound
| Compound ID |
CP0254441
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-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]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[1-[6-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C183H252N42O53S
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| Molecular Weight |
3920.337
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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](CCCCN)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](CSC1CC(=O)N(CCCCCC(=O)Nc2ccc(cc2)C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)C1=O)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)Cc1cnc[nH]1)[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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C183H252N42O53S/c1-16-94(10)149(177(271)201-97(13)157(251)210-125(76-104-80-193-112-44-28-25-41-108(104)112)167(261)212-121(72-91(4)5)168(262)221-147(92(6)7)175(269)209-114(45-31-33-67-184)159(253)195-83-135(233)203-113(154(188)248)47-36-69-192-183(189)190)223-169(263)123(73-100-37-20-17-21-38-100)213-164(258)119(62-66-142(242)243)208-163(257)115(46-32-34-68-185)206-156(250)96(12)199-155(249)95(11)200-162(256)118(59-63-133(187)231)205-137(235)84-196-161(255)117(61-65-141(240)241)207-165(259)120(71-90(2)3)211-166(260)122(75-102-51-57-107(230)58-52-102)214-172(266)127(86-226)217-174(268)129(88-279-132-79-139(237)225(180(132)274)70-35-19-24-50-134(232)202-105-55-53-103(54-56-105)144(145-152(246)109-42-26-29-48-130(109)277-181(145)275)146-153(247)110-43-27-30-49-131(110)278-182(146)276)219-176(270)148(93(8)9)222-171(265)126(78-143(244)245)215-173(267)128(87-227)218-179(273)151(99(15)229)224-170(264)124(74-101-39-22-18-23-40-101)216-178(272)150(98(14)228)220-138(236)85-197-160(254)116(60-64-140(238)239)204-136(234)82-194-158(252)111(186)77-106-81-191-89-198-106/h17-18,20-23,25-30,37-44,48-49,51-58,80-81,89-99,111,113-129,132,144,147-151,193,226-230,246-247H,16,19,24,31-36,45-47,50,59-79,82-88,184-186H2,1-15H3,(H2,187,231)(H2,188,248)(H,191,198)(H,194,252)(H,195,253)(H,196,255)(H,197,254)(H,199,249)(H,200,256)(H,201,271)(H,202,232)(H,203,233)(H,204,234)(H,205,235)(H,206,250)(H,207,259)(H,208,257)(H,209,269)(H,210,251)(H,211,260)(H,212,261)(H,213,258)(H,214,266)(H,215,267)(H,216,272)(H,217,268)(H,218,273)(H,219,270)(H,220,236)(H,221,262)(H,222,265)(H,223,263)(H,224,264)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H4,189,190,192)/t94-,95-,96-,97-,98+,99+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,132?,147-,148-,149-,150-,151-/m0/s1
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| InChIKey |
VDYVVIHKLZMYNV-UDLRRMGUSA-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