General Information of the Compound
| Compound ID |
CP0477453
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C150H198N32O42S4
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| Molecular Weight |
3249.684
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C150H198N32O42S4/c1-77(2)125(149(223)163-99(49-51-225-7)131(205)165-101(127(151)201)53-85-37-41-91(187)42-38-85)181-143(217)109(61-89-69-153-75-157-89)173-147(221)117(179-137(211)107(59-87-67-155-95-35-23-21-33-93(87)95)171-135(209)105(57-83-29-17-11-18-30-83)167-129(203)97(45-47-119(189)190)161-133(207)103(55-81-25-13-9-14-26-81)169-139(213)111(63-121(193)194)175-141(215)113(65-123(197)198)177-145(219)115(71-183)159-79(5)185)73-227-228-74-118(148(222)174-110(62-90-70-154-76-158-90)144(218)182-126(78(3)4)150(224)164-100(50-52-226-8)132(206)166-102(128(152)202)54-86-39-43-92(188)44-40-86)180-138(212)108(60-88-68-156-96-36-24-22-34-94(88)96)172-136(210)106(58-84-31-19-12-20-32-84)168-130(204)98(46-48-120(191)192)162-134(208)104(56-82-27-15-10-16-28-82)170-140(214)112(64-122(195)196)176-142(216)114(66-124(199)200)178-146(220)116(72-184)160-80(6)186/h11-12,17-24,29-44,67-70,75-78,81-82,97-118,125-126,155-156,183-184,187-188H,9-10,13-16,25-28,45-66,71-74H2,1-8H3,(H2,151,201)(H2,152,202)(H,153,157)(H,154,158)(H,159,185)(H,160,186)(H,161,207)(H,162,208)(H,163,223)(H,164,224)(H,165,205)(H,166,206)(H,167,203)(H,168,204)(H,169,213)(H,170,214)(H,171,209)(H,172,210)(H,173,221)(H,174,222)(H,175,215)(H,176,216)(H,177,219)(H,178,220)(H,179,211)(H,180,212)(H,181,217)(H,182,218)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,125-,126-/m0/s1
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| InChIKey |
VCXJUGPYFAZOLG-JHIWIFHOSA-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