General Information of the Compound
| Compound ID |
CP0415817
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]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]-5-oxopentanoic acid
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| Structure |
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| Formula |
C152H230N42O47
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| Molecular Weight |
3397.759
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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(C)(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(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C152H230N42O47/c1-18-77(10)120(146(238)171-80(13)125(217)178-104(60-86-63-163-91-36-26-25-35-89(86)91)136(228)180-100(56-74(4)5)137(229)190-118(75(6)7)144(236)177-93(39-30-54-162-151(158)159)128(220)164-65-110(202)172-92(38-29-53-161-150(156)157)127(219)167-68-117(213)214)192-138(230)102(57-83-31-21-19-22-32-83)181-133(225)98(47-51-115(209)210)176-132(224)94(37-27-28-52-153)174-124(216)79(12)169-123(215)78(11)170-131(223)97(44-48-109(155)201)173-111(203)66-165-129(221)95(45-49-113(205)206)175-134(226)99(55-73(2)3)179-135(227)101(59-85-40-42-88(200)43-41-85)182-141(233)106(69-195)185-143(235)108(71-197)186-145(237)119(76(8)9)191-140(232)105(62-116(211)212)183-142(234)107(70-196)187-148(240)122(82(15)199)193-139(231)103(58-84-33-23-20-24-34-84)184-147(239)121(81(14)198)189-112(204)67-166-130(222)96(46-50-114(207)208)188-149(241)152(16,17)194-126(218)90(154)61-87-64-160-72-168-87/h19-26,31-36,40-43,63-64,72-82,90,92-108,118-122,163,195-200H,18,27-30,37-39,44-62,65-71,153-154H2,1-17H3,(H2,155,201)(H,160,168)(H,164,220)(H,165,221)(H,166,222)(H,167,219)(H,169,215)(H,170,223)(H,171,238)(H,172,202)(H,173,203)(H,174,216)(H,175,226)(H,176,224)(H,177,236)(H,178,217)(H,179,227)(H,180,228)(H,181,225)(H,182,233)(H,183,234)(H,184,239)(H,185,235)(H,186,237)(H,187,240)(H,188,241)(H,189,204)(H,190,229)(H,191,232)(H,192,230)(H,193,231)(H,194,218)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,156,157,161)(H4,158,159,162)/t77-,78-,79-,80-,81+,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-,121-,122-/m0/s1
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| InChIKey |
LQBSSRMCYDZQLJ-WDOXRSBNSA-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