General Information of the Compound
| Compound ID |
CP0509859
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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]-1-oxo-3-phenylpropan-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-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C162H242N42O51
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| Molecular Weight |
3593.961
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)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](Cc1c[nH]cn1)NC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)[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/C162H242N42O51/c1-17-85(10)132(159(251)180-89(14)139(231)189-112(68-95-71-172-99-36-25-24-35-98(95)99)149(241)191-108(64-82(4)5)150(242)200-130(83(6)7)157(249)188-101(37-26-28-55-163)140(232)173-73-120(213)181-100(135(166)227)39-30-57-171-162(167)168)202-151(243)110(65-92-31-20-18-21-32-92)192-145(237)106(47-53-128(223)224)187-144(236)102(38-27-29-56-164)184-137(229)87(12)177-136(228)86(11)178-143(235)105(44-48-118(165)211)182-121(214)74-174-142(234)104(46-52-127(221)222)186-147(239)107(63-81(2)3)190-148(240)109(67-94-40-42-97(210)43-41-94)193-154(246)115(76-205)196-156(248)117(78-207)197-158(250)131(84(8)9)201-153(245)114(70-129(225)226)194-155(247)116(77-206)198-161(253)134(91(16)209)203-152(244)111(66-93-33-22-19-23-34-93)195-160(252)133(90(15)208)199-122(215)75-175-141(233)103(45-51-126(219)220)185-138(230)88(13)179-146(238)113(69-96-72-169-80-176-96)183-123(216)79-255-62-61-254-60-58-170-119(212)54-59-204-124(217)49-50-125(204)218/h18-25,31-36,40-43,49-50,71-72,80-91,100-117,130-134,172,205-210H,17,26-30,37-39,44-48,51-70,73-79,163-164H2,1-16H3,(H2,165,211)(H2,166,227)(H,169,176)(H,170,212)(H,173,232)(H,174,234)(H,175,233)(H,177,228)(H,178,235)(H,179,238)(H,180,251)(H,181,213)(H,182,214)(H,183,216)(H,184,229)(H,185,230)(H,186,239)(H,187,236)(H,188,249)(H,189,231)(H,190,240)(H,191,241)(H,192,237)(H,193,246)(H,194,247)(H,195,252)(H,196,248)(H,197,250)(H,198,253)(H,199,215)(H,200,242)(H,201,245)(H,202,243)(H,203,244)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H4,167,168,171)/t85-,86-,87-,88-,89-,90+,91+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,130-,131-,132-,133-,134-/m0/s1
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| InChIKey |
YOCJHOMIMBDYRE-LCFZGWJQSA-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