General Information of the Compound
| Compound ID |
CP0485034
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-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]-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C159H245N43O51
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| Molecular Weight |
3574.959
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)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](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](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O
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| InChI |
InChI=1S/C159H245N43O51/c1-17-83(10)129(156(249)179-87(14)136(229)188-110(66-92-69-171-97-33-22-21-32-95(92)97)147(240)190-107(63-80(4)5)148(241)198-127(81(6)7)154(247)187-99(34-23-26-53-160)138(231)172-71-117(211)180-98(132(164)225)37-29-56-170-159(165)166)200-144(237)101(36-25-28-55-168-120(214)77-253-61-60-252-59-57-169-116(210)52-58-202-121(215)47-48-122(202)216)184-143(236)105(45-51-125(221)222)186-142(235)100(35-24-27-54-161)182-134(227)85(12)176-133(226)84(11)178-141(234)104(42-46-115(163)209)181-118(212)72-173-140(233)103(44-50-124(219)220)185-145(238)106(62-79(2)3)189-146(239)108(65-91-38-40-94(208)41-39-91)191-151(244)112(74-203)194-153(246)114(76-205)195-155(248)128(82(8)9)199-150(243)111(68-126(223)224)192-152(245)113(75-204)196-158(251)131(89(16)207)201-149(242)109(64-90-30-19-18-20-31-90)193-157(250)130(88(15)206)197-119(213)73-174-139(232)102(43-49-123(217)218)183-135(228)86(13)177-137(230)96(162)67-93-70-167-78-175-93/h18-22,30-33,38-41,47-48,69-70,78-89,96,98-114,127-131,171,203-208H,17,23-29,34-37,42-46,49-68,71-77,160-162H2,1-16H3,(H2,163,209)(H2,164,225)(H,167,175)(H,168,214)(H,169,210)(H,172,231)(H,173,233)(H,174,232)(H,176,226)(H,177,230)(H,178,234)(H,179,249)(H,180,211)(H,181,212)(H,182,227)(H,183,228)(H,184,236)(H,185,238)(H,186,235)(H,187,247)(H,188,229)(H,189,239)(H,190,240)(H,191,244)(H,192,245)(H,193,250)(H,194,246)(H,195,248)(H,196,251)(H,197,213)(H,198,241)(H,199,243)(H,200,237)(H,201,242)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H4,165,166,170)/t83-,84-,85-,86-,87-,88+,89+,96-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
GXFBUNKCUVSLDI-KJXXECKLSA-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