General Information of the Compound
| Compound ID |
CP0270856
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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-[12-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]-12-oxododecyl]-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 |
C189H264N42O53S
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| Molecular Weight |
4004.499
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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(CCCCCCCCCCCC(=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/C189H264N42O53S/c1-16-100(10)155(183(277)207-103(13)163(257)216-131(82-110-86-199-118-50-34-31-47-114(110)118)173(267)218-127(78-97(4)5)174(268)227-153(98(6)7)181(275)215-120(51-37-39-73-190)165(259)201-89-141(239)209-119(160(194)254)53-42-75-198-189(195)196)229-175(269)129(79-106-43-26-24-27-44-106)219-170(264)125(68-72-148(248)249)214-169(263)121(52-38-40-74-191)212-162(256)102(12)205-161(255)101(11)206-168(262)124(65-69-139(193)237)211-143(241)90-202-167(261)123(67-71-147(246)247)213-171(265)126(77-96(2)3)217-172(266)128(81-108-57-63-113(236)64-58-108)220-178(272)133(92-232)223-180(274)135(94-285-138-85-145(243)231(186(138)280)76-41-23-21-19-17-18-20-22-30-56-140(238)208-111-61-59-109(60-62-111)150(151-158(252)115-48-32-35-54-136(115)283-187(151)281)152-159(253)116-49-33-36-55-137(116)284-188(152)282)225-182(276)154(99(8)9)228-177(271)132(84-149(250)251)221-179(273)134(93-233)224-185(279)157(105(15)235)230-176(270)130(80-107-45-28-25-29-46-107)222-184(278)156(104(14)234)226-144(242)91-203-166(260)122(66-70-146(244)245)210-142(240)88-200-164(258)117(192)83-112-87-197-95-204-112/h24-29,31-36,43-50,54-55,57-64,86-87,95-105,117,119-135,138,150,153-157,199,232-236,252-253H,16-23,30,37-42,51-53,56,65-85,88-94,190-192H2,1-15H3,(H2,193,237)(H2,194,254)(H,197,204)(H,200,258)(H,201,259)(H,202,261)(H,203,260)(H,205,255)(H,206,262)(H,207,277)(H,208,238)(H,209,239)(H,210,240)(H,211,241)(H,212,256)(H,213,265)(H,214,263)(H,215,275)(H,216,257)(H,217,266)(H,218,267)(H,219,264)(H,220,272)(H,221,273)(H,222,278)(H,223,274)(H,224,279)(H,225,276)(H,226,242)(H,227,268)(H,228,271)(H,229,269)(H,230,270)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,195,196,198)/t100-,101-,102-,103-,104+,105+,117-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,138?,153-,154-,155-,156-,157-/m0/s1
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| InChIKey |
YKOAGABIGBGGOJ-DXWYDBNISA-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