General Information of the Compound
| Compound ID |
CP0506792
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| Compound Name |
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]-2-(dodecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C168H257N43O51
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| Molecular Weight |
3695.154
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| Canonical SMILES |
CCCCCCCCCCCC(=O)NC(CCC(=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/C168H257N43O51/c1-18-20-21-22-23-24-25-26-33-49-125(220)191-112(166(261)262)55-60-124(219)176-64-37-36-46-107(149(244)195-111(58-63-131(228)229)150(245)200-116(69-96-40-29-27-30-41-96)155(250)210-136(89(11)19-2)163(258)188-93(15)142(237)197-118(72-99-75-179-104-45-35-34-44-102(99)104)153(248)199-114(68-86(5)6)154(249)208-134(87(7)8)161(256)196-106(48-39-66-178-168(173)174)145(240)180-77-126(221)189-105(47-38-65-177-167(171)172)144(239)183-80-133(232)233)192-140(235)91(13)185-139(234)90(12)187-148(243)110(54-59-123(170)218)190-127(222)78-181-147(242)109(57-62-130(226)227)194-151(246)113(67-85(3)4)198-152(247)115(71-98-50-52-101(217)53-51-98)201-158(253)120(81-212)204-160(255)122(83-214)205-162(257)135(88(9)10)209-157(252)119(74-132(230)231)202-159(254)121(82-213)206-165(260)138(95(17)216)211-156(251)117(70-97-42-31-28-32-43-97)203-164(259)137(94(16)215)207-128(223)79-182-146(241)108(56-61-129(224)225)193-141(236)92(14)186-143(238)103(169)73-100-76-175-84-184-100/h27-32,34-35,40-45,50-53,75-76,84-95,103,105-122,134-138,179,212-217H,18-26,33,36-39,46-49,54-74,77-83,169H2,1-17H3,(H2,170,218)(H,175,184)(H,176,219)(H,180,240)(H,181,242)(H,182,241)(H,183,239)(H,185,234)(H,186,238)(H,187,243)(H,188,258)(H,189,221)(H,190,222)(H,191,220)(H,192,235)(H,193,236)(H,194,246)(H,195,244)(H,196,256)(H,197,237)(H,198,247)(H,199,248)(H,200,245)(H,201,253)(H,202,254)(H,203,259)(H,204,255)(H,205,257)(H,206,260)(H,207,223)(H,208,249)(H,209,252)(H,210,250)(H,211,251)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,261,262)(H4,171,172,177)(H4,173,174,178)/t89-,90-,91-,92-,93-,94+,95+,103-,105-,106-,107-,108-,109-,110-,111-,112?,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,134-,135-,136-,137-,138-/m0/s1
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| InChIKey |
OWRXVTUITDYAME-PWILJFDYSA-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