General Information of the Compound
| Compound ID |
CP0534257
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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)-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]-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)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C173H267N43O51
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| Molecular Weight |
3765.289
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=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)[C@@H](N)Cc1c[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](CCCCN=C(N)N)C(=O)NCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C173H267N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-54-130(225)196-117(171(266)267)60-65-129(224)181-69-42-40-52-111(150(245)185-82-131(226)194-110(149(244)188-85-138(237)238)51-41-43-70-182-172(176)177)201-166(261)139(92(7)8)213-159(254)119(73-91(5)6)204-158(253)123(77-104-80-184-109-50-39-38-49-107(104)109)202-147(242)98(15)193-168(263)141(94(11)19-2)215-160(255)121(74-101-45-33-31-34-46-101)205-155(250)116(63-68-136(233)234)200-154(249)112(53-44-71-183-173(178)179)197-145(240)96(13)190-144(239)95(12)192-153(248)115(59-64-128(175)223)195-132(227)83-186-152(247)114(62-67-135(231)232)199-156(251)118(72-90(3)4)203-157(252)120(76-103-55-57-106(222)58-56-103)206-163(258)125(86-217)209-165(260)127(88-219)210-167(262)140(93(9)10)214-162(257)124(79-137(235)236)207-164(259)126(87-218)211-170(265)143(100(17)221)216-161(256)122(75-102-47-35-32-36-48-102)208-169(264)142(99(16)220)212-133(228)84-187-151(246)113(61-66-134(229)230)198-146(241)97(14)191-148(243)108(174)78-105-81-180-89-189-105/h31-36,38-39,45-50,55-58,80-81,89-100,108,110-127,139-143,184,217-222H,18-30,37,40-44,51-54,59-79,82-88,174H2,1-17H3,(H2,175,223)(H,180,189)(H,181,224)(H,185,245)(H,186,247)(H,187,246)(H,188,244)(H,190,239)(H,191,243)(H,192,248)(H,193,263)(H,194,226)(H,195,227)(H,196,225)(H,197,240)(H,198,241)(H,199,251)(H,200,249)(H,201,261)(H,202,242)(H,203,252)(H,204,253)(H,205,250)(H,206,258)(H,207,259)(H,208,264)(H,209,260)(H,210,262)(H,211,265)(H,212,228)(H,213,254)(H,214,257)(H,215,255)(H,216,256)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,266,267)(H4,176,177,182)(H4,178,179,183)/t94-,95-,96-,97-,98-,99+,100+,108-,110-,111-,112-,113-,114-,115-,116-,117?,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,139-,140-,141-,142-,143-/m0/s1
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| InChIKey |
GZDRCPJKKFBKCP-XIEJLKCLSA-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