General Information of the Compound
| Compound ID |
CP0494147
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| Compound Name |
5-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[3-(1H-imidazol-4-yl)propanoylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-6-[[2-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-(octanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C164H248N42O51
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| Molecular Weight |
3624.031
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| Canonical SMILES |
CCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)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)CCc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C164H248N42O51/c1-18-20-21-22-29-45-121(215)186-108(162(256)257)52-58-120(214)171-62-33-32-42-102(141(235)175-74-123(217)184-101(43-34-63-172-163(166)167)140(234)178-77-130(228)229)191-157(251)131(84(7)8)203-150(244)110(66-83(5)6)194-149(243)114(70-96-72-174-100-41-31-30-40-99(96)100)192-139(233)90(15)183-159(253)133(86(11)19-2)205-151(245)112(67-93-36-25-23-26-37-93)195-146(240)107(55-61-128(224)225)190-145(239)103(44-35-64-173-164(168)169)187-138(232)89(14)181-136(230)88(13)182-144(238)106(51-56-119(165)213)185-124(218)75-176-143(237)105(54-60-127(222)223)189-147(241)109(65-82(3)4)193-148(242)111(69-95-46-49-98(212)50-47-95)196-154(248)116(78-207)199-156(250)118(80-209)200-158(252)132(85(9)10)204-153(247)115(71-129(226)227)197-155(249)117(79-208)201-161(255)135(92(17)211)206-152(246)113(68-94-38-27-24-28-39-94)198-160(254)134(91(16)210)202-125(219)76-177-142(236)104(53-59-126(220)221)188-137(231)87(12)180-122(216)57-48-97-73-170-81-179-97/h23-28,30-31,36-41,46-47,49-50,72-73,81-92,101-118,131-135,174,207-212H,18-22,29,32-35,42-45,48,51-71,74-80H2,1-17H3,(H2,165,213)(H,170,179)(H,171,214)(H,175,235)(H,176,237)(H,177,236)(H,178,234)(H,180,216)(H,181,230)(H,182,238)(H,183,253)(H,184,217)(H,185,218)(H,186,215)(H,187,232)(H,188,231)(H,189,241)(H,190,239)(H,191,251)(H,192,233)(H,193,242)(H,194,243)(H,195,240)(H,196,248)(H,197,249)(H,198,254)(H,199,250)(H,200,252)(H,201,255)(H,202,219)(H,203,244)(H,204,247)(H,205,245)(H,206,246)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,256,257)(H4,166,167,172)(H4,168,169,173)/t86-,87-,88-,89-,90-,91+,92+,101-,102-,103-,104-,105-,106-,107-,108?,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,131-,132-,133-,134-,135-/m0/s1
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| InChIKey |
KXGSXYPEDZCWRF-XJYZGIIYSA-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