General Information of the Compound
| Compound ID |
CP0539223
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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-[[(2S)-1-[[(2R)-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]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C151H222N44O48S2
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| Molecular Weight |
3485.831
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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](CS)NC(=O)[C@H](Cc1ccccc1)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(=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/C151H222N44O48S2/c1-71(2)50-95(132(226)176-94(45-49-245-9)131(225)183-102(58-114(157)208)142(236)194-119(74(6)200)122(158)216)178-137(231)101(56-81-62-166-87-27-17-16-26-85(81)87)182-130(224)93(41-44-113(156)207)175-147(241)110(69-244)192-136(230)97(52-77-22-12-10-13-23-77)180-138(232)103(59-116(210)211)184-129(223)92(40-43-112(155)206)170-123(217)73(5)169-126(220)89(29-20-47-164-150(159)160)171-127(221)90(30-21-48-165-151(161)162)173-145(239)108(67-198)190-140(234)105(61-118(214)215)185-133(227)96(51-72(3)4)177-134(228)98(54-79-31-35-83(203)36-32-79)179-128(222)88(28-18-19-46-152)172-144(238)107(66-197)189-135(229)99(55-80-33-37-84(204)38-34-80)181-139(233)104(60-117(212)213)186-146(240)109(68-199)191-149(243)121(76(8)202)195-141(235)100(53-78-24-14-11-15-25-78)187-148(242)120(75(7)201)193-115(209)64-167-125(219)91(39-42-111(154)205)174-143(237)106(65-196)188-124(218)86(153)57-82-63-163-70-168-82/h10-17,22-27,31-38,62-63,70-76,86,88-110,119-121,166,196-204,244H,18-21,28-30,39-61,64-69,152-153H2,1-9H3,(H2,154,205)(H2,155,206)(H2,156,207)(H2,157,208)(H2,158,216)(H,163,168)(H,167,219)(H,169,220)(H,170,217)(H,171,221)(H,172,238)(H,173,239)(H,174,237)(H,175,241)(H,176,226)(H,177,228)(H,178,231)(H,179,222)(H,180,232)(H,181,233)(H,182,224)(H,183,225)(H,184,223)(H,185,227)(H,186,240)(H,187,242)(H,188,218)(H,189,229)(H,190,234)(H,191,243)(H,192,230)(H,193,209)(H,194,236)(H,195,235)(H,210,211)(H,212,213)(H,214,215)(H4,159,160,164)(H4,161,162,165)/t73-,74+,75+,76+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-,120-,121-/m0/s1
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| InChIKey |
CGLONFHWUYJBDV-ZRFRTWMOSA-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