General Information of the Compound
| Compound ID |
CP0565961
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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-phenylbenzoic acid
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| Structure |
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| Formula |
C166H238N42O51
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| Molecular Weight |
3637.973
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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)-c1ccccc1)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/C166H238N42O51/c1-17-85(10)134(161(254)186-89(14)140(233)194-116(67-97-70-177-103-40-28-27-39-100(97)103)151(244)196-112(62-82(4)5)152(245)205-132(83(6)7)159(252)193-105(43-32-60-176-166(171)172)143(236)178-72-123(216)187-104(42-31-59-175-165(169)170)142(235)181-75-131(228)229)207-153(246)114(63-92-33-21-18-22-34-92)197-148(241)110(52-57-129(224)225)192-147(240)106(41-29-30-58-174-126(219)79-259-121-53-46-96(66-101(121)164(257)258)95-37-25-20-26-38-95)189-138(231)87(12)183-137(230)86(11)185-146(239)109(49-54-122(168)215)188-124(217)73-179-145(238)108(51-56-128(222)223)191-149(242)111(61-81(2)3)195-150(243)113(65-94-44-47-99(214)48-45-94)198-156(249)118(76-209)201-158(251)120(78-211)202-160(253)133(84(8)9)206-155(248)117(69-130(226)227)199-157(250)119(77-210)203-163(256)136(91(16)213)208-154(247)115(64-93-35-23-19-24-36-93)200-162(255)135(90(15)212)204-125(218)74-180-144(237)107(50-55-127(220)221)190-139(232)88(13)184-141(234)102(167)68-98-71-173-80-182-98/h18-28,33-40,44-48,53,66,70-71,80-91,102,104-120,132-136,177,209-214H,17,29-32,41-43,49-52,54-65,67-69,72-79,167H2,1-16H3,(H2,168,215)(H,173,182)(H,174,219)(H,178,236)(H,179,238)(H,180,237)(H,181,235)(H,183,230)(H,184,234)(H,185,239)(H,186,254)(H,187,216)(H,188,217)(H,189,231)(H,190,232)(H,191,242)(H,192,240)(H,193,252)(H,194,233)(H,195,243)(H,196,244)(H,197,241)(H,198,249)(H,199,250)(H,200,255)(H,201,251)(H,202,253)(H,203,256)(H,204,218)(H,205,245)(H,206,248)(H,207,246)(H,208,247)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,257,258)(H4,169,170,175)(H4,171,172,176)/t85-,86-,87-,88-,89-,90+,91+,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 |
RCSDQEFAFLLORA-CUNKRARFSA-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