General Information of the Compound
| Compound ID |
CP0950834
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[2-aminoethylsulfonyl-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-chlorophenyl)sulfonylamino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-(4-chlorophenyl)sulfonylamino]-3-carboxypropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-methylsulfonylamino]-5-carbamimidamidopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-(2-aminoethylsulfonyl)amino]-3-carboxypropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C154H242Cl2N44O51S5
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| Molecular Weight |
3757.128
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)CN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)CN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)CN(CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)S(=O)(=O)c1ccc(Cl)cc1)C(C)C)S(=O)(=O)c1ccc(Cl)cc1)S(C)(=O)=O)S(=O)(=O)CCN)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C154H242Cl2N44O51S5/c1-83(2)57-99(71-197(253(244,245)55-51-159)76-126(216)194-132(87(9)204)135(163)224)176-140(229)110(58-84(3)4)181-125(215)77-199(255(248,249)104-41-33-94(155)34-42-104)70-96(25-17-19-49-157)175-150(239)131(86(7)8)193-127(217)78-200(256(250,251)105-43-35-95(156)36-44-105)73-101(65-129(220)221)177-138(227)109(46-48-121(162)211)180-123(213)74-196(252(13,242)243)69-97(26-21-53-169-153(164)165)174-137(226)106(28-22-54-170-154(166)167)179-124(214)75-198(254(246,247)56-52-160)72-100(64-128(218)219)178-141(230)111(59-85(5)6)184-142(231)112(61-92-29-37-102(208)38-30-92)185-139(228)107(27-18-20-50-158)182-147(236)117(79-201)189-143(232)113(62-93-31-39-103(209)40-32-93)186-145(234)116(66-130(222)223)187-149(238)119(81-203)191-152(241)134(89(11)206)195-146(235)114(60-91-23-15-14-16-24-91)188-151(240)133(88(10)205)192-122(212)68-171-136(225)108(45-47-120(161)210)183-148(237)118(80-202)190-144(233)115(173-90(12)207)63-98-67-168-82-172-98/h14-16,23-24,29-44,67,82-89,96-97,99-101,106-119,131-134,201-206,208-209H,17-22,25-28,45-66,68-81,157-160H2,1-13H3,(H2,161,210)(H2,162,211)(H2,163,224)(H,168,172)(H,171,225)(H,173,207)(H,174,226)(H,175,239)(H,176,229)(H,177,227)(H,178,230)(H,179,214)(H,180,213)(H,181,215)(H,182,236)(H,183,237)(H,184,231)(H,185,228)(H,186,234)(H,187,238)(H,188,240)(H,189,232)(H,190,233)(H,191,241)(H,192,212)(H,193,217)(H,194,216)(H,195,235)(H,218,219)(H,220,221)(H,222,223)(H4,164,165,169)(H4,166,167,170)/t87-,88-,89-,96+,97+,99+,100+,101+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,131+,132+,133+,134+/m1/s1
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| InChIKey |
RPEHAMBSVYIJOC-OARJEUSVSA-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