General Information of the Compound
| Compound ID |
CP0539226
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C147H222N44O48S2
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| Molecular Weight |
3437.787
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C147H222N44O48S2/c1-67(2)47-91(128(222)171-90(42-46-241-11)127(221)178-97(54-109(153)204)137(231)190-115(71(8)196)118(154)212)174-132(226)96(52-77-58-162-83-24-16-15-23-81(77)83)177-126(220)89(38-41-108(152)203)172-143(237)114(69(5)6)189-142(236)105(65-240)187-135(229)100(57-113(210)211)179-125(219)88(37-40-107(151)202)166-119(213)70(7)165-122(216)85(26-19-44-160-146(155)156)167-123(217)86(27-20-45-161-147(157)158)169-140(234)103(63-194)185-134(228)99(56-112(208)209)180-129(223)92(48-68(3)4)173-130(224)93(50-75-28-32-79(199)33-29-75)175-124(218)84(25-17-18-43-148)168-139(233)102(62-193)184-131(225)94(51-76-30-34-80(200)35-31-76)176-133(227)98(55-111(206)207)181-141(235)104(64-195)186-145(239)117(73(10)198)191-136(230)95(49-74-21-13-12-14-22-74)182-144(238)116(72(9)197)188-110(205)60-163-121(215)87(36-39-106(150)201)170-138(232)101(61-192)183-120(214)82(149)53-78-59-159-66-164-78/h12-16,21-24,28-35,58-59,66-73,82,84-105,114-117,162,192-200,240H,17-20,25-27,36-57,60-65,148-149H2,1-11H3,(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,204)(H2,154,212)(H,159,164)(H,163,215)(H,165,216)(H,166,213)(H,167,217)(H,168,233)(H,169,234)(H,170,232)(H,171,222)(H,172,237)(H,173,224)(H,174,226)(H,175,218)(H,176,227)(H,177,220)(H,178,221)(H,179,219)(H,180,223)(H,181,235)(H,182,238)(H,183,214)(H,184,225)(H,185,228)(H,186,239)(H,187,229)(H,188,205)(H,189,236)(H,190,231)(H,191,230)(H,206,207)(H,208,209)(H,210,211)(H4,155,156,160)(H4,157,158,161)/t70-,71+,72+,73+,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,114-,115-,116-,117-/m0/s1
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| InChIKey |
UZIAYWPWJZKZAV-YRNBOFOQSA-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