General Information of the Compound
| Compound ID |
CP0421170
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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)-1-[[2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-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]-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 |
C161H240N42O51
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| Molecular Weight |
3579.934
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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](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](CCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O
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| InChI |
InChI=1S/C161H240N42O51/c1-17-84(10)131(158(250)180-88(14)138(230)188-112(67-94-70-172-99-35-25-24-34-97(94)99)148(240)190-108(63-81(4)5)149(241)199-129(82(6)7)156(248)187-101(140(232)173-72-119(212)181-100(134(165)226)37-28-56-171-161(166)167)38-29-55-169-122(215)78-254-61-60-253-59-57-170-118(211)53-58-203-123(216)48-49-124(203)217)201-150(242)110(64-91-30-20-18-21-31-91)191-145(237)106(46-52-127(222)223)186-144(236)102(36-26-27-54-162)183-136(228)86(12)177-135(227)85(11)179-143(235)105(43-47-117(164)210)182-120(213)73-174-142(234)104(45-51-126(220)221)185-146(238)107(62-80(2)3)189-147(239)109(66-93-39-41-96(209)42-40-93)192-153(245)114(75-204)195-155(247)116(77-206)196-157(249)130(83(8)9)200-152(244)113(69-128(224)225)193-154(246)115(76-205)197-160(252)133(90(16)208)202-151(243)111(65-92-32-22-19-23-33-92)194-159(251)132(89(15)207)198-121(214)74-175-141(233)103(44-50-125(218)219)184-137(229)87(13)178-139(231)98(163)68-95-71-168-79-176-95/h18-25,30-35,39-42,48-49,70-71,79-90,98,100-116,129-133,172,204-209H,17,26-29,36-38,43-47,50-69,72-78,162-163H2,1-16H3,(H2,164,210)(H2,165,226)(H,168,176)(H,169,215)(H,170,211)(H,173,232)(H,174,234)(H,175,233)(H,177,227)(H,178,231)(H,179,235)(H,180,250)(H,181,212)(H,182,213)(H,183,228)(H,184,229)(H,185,238)(H,186,236)(H,187,248)(H,188,230)(H,189,239)(H,190,240)(H,191,237)(H,192,245)(H,193,246)(H,194,251)(H,195,247)(H,196,249)(H,197,252)(H,198,214)(H,199,241)(H,200,244)(H,201,242)(H,202,243)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H4,166,167,171)/t84-,85-,86-,87-,88-,89+,90+,98-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
CPQPLZVSFUUEDQ-YNEQKPLGSA-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