General Information of the Compound
| Compound ID |
CP0184295
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| Compound Name |
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]-5-(2,4-difluorophenyl)benzoic acid
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| Structure |
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| Formula |
C166H236F2N42O51
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| Molecular Weight |
3673.953
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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)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/C166H236F2N42O51/c1-17-83(10)134(161(256)188-87(14)140(235)196-116(64-94-68-179-103-35-25-24-34-99(94)103)151(246)198-112(59-80(4)5)152(247)207-132(81(6)7)159(254)195-105(38-29-57-178-166(173)174)143(238)180-70-123(218)189-104(37-28-56-177-165(171)172)142(237)183-73-131(230)231)209-153(248)114(60-90-30-20-18-21-31-90)199-148(243)110(49-54-129(226)227)194-147(242)106(36-26-27-55-176-126(221)77-261-121-50-41-93(63-100(121)164(259)260)98-45-42-95(167)65-101(98)168)191-138(233)85(12)185-137(232)84(11)187-146(241)109(46-51-122(170)217)190-124(219)71-181-145(240)108(48-53-128(224)225)193-149(244)111(58-79(2)3)197-150(245)113(62-92-39-43-97(216)44-40-92)200-156(251)118(74-211)203-158(253)120(76-213)204-160(255)133(82(8)9)208-155(250)117(67-130(228)229)201-157(252)119(75-212)205-163(258)136(89(16)215)210-154(249)115(61-91-32-22-19-23-33-91)202-162(257)135(88(15)214)206-125(220)72-182-144(239)107(47-52-127(222)223)192-139(234)86(13)186-141(236)102(169)66-96-69-175-78-184-96/h18-25,30-35,39-45,50,63,65,68-69,78-89,102,104-120,132-136,179,211-216H,17,26-29,36-38,46-49,51-62,64,66-67,70-77,169H2,1-16H3,(H2,170,217)(H,175,184)(H,176,221)(H,180,238)(H,181,240)(H,182,239)(H,183,237)(H,185,232)(H,186,236)(H,187,241)(H,188,256)(H,189,218)(H,190,219)(H,191,233)(H,192,234)(H,193,244)(H,194,242)(H,195,254)(H,196,235)(H,197,245)(H,198,246)(H,199,243)(H,200,251)(H,201,252)(H,202,257)(H,203,253)(H,204,255)(H,205,258)(H,206,220)(H,207,247)(H,208,250)(H,209,248)(H,210,249)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,259,260)(H4,171,172,177)(H4,173,174,178)/t83-,84-,85-,86-,87-,88+,89+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,132-,133-,134-,135-,136-/m0/s1
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| InChIKey |
DDRJXWKCILMSOG-PGTPXVECSA-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