General Information of the Compound
| Compound ID |
CP0501990
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| Compound Name |
5-[[(5S)-5-[[(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]-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-(hexadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C172H264N42O51
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| Molecular Weight |
3736.247
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=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)CCc1c[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/C172H264N42O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(223)194-116(170(264)265)60-66-128(222)179-70-41-40-50-111(153(247)198-115(63-69-136(232)233)154(248)203-120(75-101-44-33-31-34-45-101)159(253)213-141(94(11)19-2)167(261)191-98(15)147(241)200-122(78-104-80-182-108-49-39-38-48-107(104)108)157(251)202-118(74-91(5)6)158(252)211-139(92(7)8)165(259)199-110(52-43-72-181-172(176)177)149(243)183-82-131(225)192-109(51-42-71-180-171(174)175)148(242)186-85-138(236)237)195-146(240)97(14)189-144(238)96(13)190-152(246)114(59-64-127(173)221)193-132(226)83-184-151(245)113(62-68-135(230)231)197-155(249)117(73-90(3)4)201-156(250)119(77-103-54-57-106(220)58-55-103)204-162(256)124(86-215)207-164(258)126(88-217)208-166(260)140(93(9)10)212-161(255)123(79-137(234)235)205-163(257)125(87-216)209-169(263)143(100(17)219)214-160(254)121(76-102-46-35-32-36-47-102)206-168(262)142(99(16)218)210-133(227)84-185-150(244)112(61-67-134(228)229)196-145(239)95(12)188-130(224)65-56-105-81-178-89-187-105/h31-36,38-39,44-49,54-55,57-58,80-81,89-100,109-126,139-143,182,215-220H,18-30,37,40-43,50-53,56,59-79,82-88H2,1-17H3,(H2,173,221)(H,178,187)(H,179,222)(H,183,243)(H,184,245)(H,185,244)(H,186,242)(H,188,224)(H,189,238)(H,190,246)(H,191,261)(H,192,225)(H,193,226)(H,194,223)(H,195,240)(H,196,239)(H,197,249)(H,198,247)(H,199,259)(H,200,241)(H,201,250)(H,202,251)(H,203,248)(H,204,256)(H,205,257)(H,206,262)(H,207,258)(H,208,260)(H,209,263)(H,210,227)(H,211,252)(H,212,255)(H,213,253)(H,214,254)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,264,265)(H4,174,175,180)(H4,176,177,181)/t94-,95-,96-,97-,98-,99+,100+,109-,110-,111-,112-,113-,114-,115-,116?,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,139-,140-,141-,142-,143-/m0/s1
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| InChIKey |
YHTFSXHDBNKMTA-AWKZXERUSA-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