General Information of the Compound
| Compound ID |
CP0407904
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| Compound Name |
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-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]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]-5-(2,4-difluorophenyl)benzoic acid
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| Structure |
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| Formula |
C172H247F2N43O54
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| Molecular Weight |
3819.111
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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)COc1ccc(cc1C(O)=O)-c1ccc(F)cc1F)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@H](C)NC(=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](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/C172H247F2N43O54/c1-17-88(10)140(167(264)195-92(14)146(243)203-121(68-99-72-186-108-35-25-24-34-104(99)108)157(254)205-117(63-85(4)5)158(255)214-138(86(6)7)165(262)202-110(38-29-57-185-172(179)180)149(246)187-74-128(225)196-109(37-28-56-184-171(177)178)148(245)190-77-137(238)239)216-159(256)119(64-95-30-20-18-21-31-95)206-154(251)115(49-54-135(234)235)201-153(250)111(36-26-27-55-182-131(228)81-270-61-60-269-59-58-183-132(229)82-271-126-50-41-98(67-105(126)170(267)268)103-45-42-100(173)69-106(103)174)198-144(241)90(12)192-143(240)89(11)194-152(249)114(46-51-127(176)224)197-129(226)75-188-151(248)113(48-53-134(232)233)200-155(252)116(62-84(2)3)204-156(253)118(66-97-39-43-102(223)44-40-97)207-162(259)123(78-218)210-164(261)125(80-220)211-166(263)139(87(8)9)215-161(258)122(71-136(236)237)208-163(260)124(79-219)212-169(266)142(94(16)222)217-160(257)120(65-96-32-22-19-23-33-96)209-168(265)141(93(15)221)213-130(227)76-189-150(247)112(47-52-133(230)231)199-145(242)91(13)193-147(244)107(175)70-101-73-181-83-191-101/h18-25,30-35,39-45,50,67,69,72-73,83-94,107,109-125,138-142,186,218-223H,17,26-29,36-38,46-49,51-66,68,70-71,74-82,175H2,1-16H3,(H2,176,224)(H,181,191)(H,182,228)(H,183,229)(H,187,246)(H,188,248)(H,189,247)(H,190,245)(H,192,240)(H,193,244)(H,194,249)(H,195,264)(H,196,225)(H,197,226)(H,198,241)(H,199,242)(H,200,252)(H,201,250)(H,202,262)(H,203,243)(H,204,253)(H,205,254)(H,206,251)(H,207,259)(H,208,260)(H,209,265)(H,210,261)(H,211,263)(H,212,266)(H,213,227)(H,214,255)(H,215,258)(H,216,256)(H,217,257)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,267,268)(H4,177,178,184)(H4,179,180,185)/t88-,89-,90-,91-,92-,93+,94+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,138-,139-,140-,141-,142-/m0/s1
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| InChIKey |
OXUNLNHETLJJLQ-XSTNXKJRSA-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