General Information of the Compound
| Compound ID |
CP0553649
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| Compound Name |
(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-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]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C158H245N49O53S
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| Molecular Weight |
3711.055
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| Canonical SMILES |
CC[C@H](C)[C@H](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](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C158H245N49O53S/c1-11-77(6)124(154(258)188-95(41-45-120(223)224)138(242)192-101(57-83-63-174-87-32-19-18-31-85(83)87)142(246)189-97(53-75(2)3)140(244)182-89(34-21-23-48-160)135(239)193-102(59-116(165)219)131(235)176-65-117(220)175-67-119(222)207-51-26-37-112(207)153(257)202-110(72-212)152(256)198-106(68-208)127(166)231)205-146(250)99(55-81-27-14-12-15-28-81)191-144(248)103(60-121(225)226)194-137(241)93(39-43-114(163)217)180-128(232)78(7)179-132(236)90(35-24-49-172-157(167)168)181-134(238)91(36-25-50-173-158(169)170)184-150(254)109(71-211)201-145(249)105(62-123(229)230)195-139(243)96(46-52-261-10)187-136(240)94(40-44-115(164)218)186-133(237)88(33-20-22-47-159)183-149(253)108(70-210)200-141(245)98(54-76(4)5)190-143(247)104(61-122(227)228)196-151(255)111(73-213)203-156(260)126(80(9)215)206-147(251)100(56-82-29-16-13-17-30-82)197-155(259)125(79(8)214)204-118(221)66-177-130(234)92(38-42-113(162)216)185-148(252)107(69-209)199-129(233)86(161)58-84-64-171-74-178-84/h12-19,27-32,63-64,74-80,86,88-112,124-126,174,208-215H,11,20-26,33-62,65-73,159-161H2,1-10H3,(H2,162,216)(H2,163,217)(H2,164,218)(H2,165,219)(H2,166,231)(H,171,178)(H,175,220)(H,176,235)(H,177,234)(H,179,236)(H,180,232)(H,181,238)(H,182,244)(H,183,253)(H,184,254)(H,185,252)(H,186,237)(H,187,240)(H,188,258)(H,189,246)(H,190,247)(H,191,248)(H,192,242)(H,193,239)(H,194,241)(H,195,243)(H,196,255)(H,197,259)(H,198,256)(H,199,233)(H,200,245)(H,201,249)(H,202,257)(H,203,260)(H,204,221)(H,205,250)(H,206,251)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H4,167,168,172)(H4,169,170,173)/t77-,78-,79+,80+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,124-,125-,126-/m0/s1
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| InChIKey |
HWBOPMFEUGBHJS-OLDICVOASA-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