General Information of the Compound
| Compound ID |
CP0487302
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| Compound Name |
2-[5-[[(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-4-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)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-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]-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentyl]undecanoic acid
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| Structure |
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| Formula |
C167H256N42O50
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| Molecular Weight |
3652.129
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| Canonical SMILES |
CCCCCCCCCC(CCCCC(=O)NCCCC[C@H](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)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)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](CCCN=C(N)N)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/C167H256N42O50/c1-18-20-21-22-23-24-31-44-99(165(258)259)45-32-35-51-124(217)175-64-37-36-48-108(148(241)193-112(59-63-130(225)226)149(242)198-116(69-96-40-27-25-28-41-96)154(247)208-135(89(11)19-2)162(255)187-93(15)141(234)195-118(72-100-75-178-105-47-34-33-46-103(100)105)152(245)197-114(68-86(5)6)153(246)206-133(87(7)8)160(253)194-107(50-39-66-177-167(172)173)144(237)179-77-125(218)188-106(49-38-65-176-166(170)171)143(236)182-80-132(229)230)190-139(232)91(13)184-138(231)90(12)186-147(240)111(56-60-123(169)216)189-126(219)78-180-146(239)110(58-62-129(223)224)192-150(243)113(67-85(3)4)196-151(244)115(71-98-52-54-102(215)55-53-98)199-157(250)120(81-210)202-159(252)122(83-212)203-161(254)134(88(9)10)207-156(249)119(74-131(227)228)200-158(251)121(82-211)204-164(257)137(95(17)214)209-155(248)117(70-97-42-29-26-30-43-97)201-163(256)136(94(16)213)205-127(220)79-181-145(238)109(57-61-128(221)222)191-140(233)92(14)185-142(235)104(168)73-101-76-174-84-183-101/h25-30,33-34,40-43,46-47,52-55,75-76,84-95,99,104,106-122,133-137,178,210-215H,18-24,31-32,35-39,44-45,48-51,56-74,77-83,168H2,1-17H3,(H2,169,216)(H,174,183)(H,175,217)(H,179,237)(H,180,239)(H,181,238)(H,182,236)(H,184,231)(H,185,235)(H,186,240)(H,187,255)(H,188,218)(H,189,219)(H,190,232)(H,191,233)(H,192,243)(H,193,241)(H,194,253)(H,195,234)(H,196,244)(H,197,245)(H,198,242)(H,199,250)(H,200,251)(H,201,256)(H,202,252)(H,203,254)(H,204,257)(H,205,220)(H,206,246)(H,207,249)(H,208,247)(H,209,248)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,258,259)(H4,170,171,176)(H4,172,173,177)/t89-,90-,91-,92-,93-,94+,95+,99?,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,133-,134-,135-,136-,137-/m0/s1
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| InChIKey |
KSYGPXZFNZJXIG-UGXVXRFJSA-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