General Information of the Compound
| Compound ID |
CP0477454
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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]-4-methylpentanoyl]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]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-cyclopentyl-1-oxopropan-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](CC1CCCC1)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](CC(C)C)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](CC1CCCC1)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](CC(C)C)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](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C150H198N32O42S4/c1-77(2)51-103(167-143(217)113(63-123(193)194)177-145(219)115(65-125(197)198)179-147(221)117(71-183)159-79(5)185)133(207)161-97(43-45-121(189)190)129(203)169-107(55-81-23-11-9-12-24-81)137(211)173-109(59-87-67-155-95-33-21-19-31-93(87)95)139(213)181-119(149(223)175-111(61-89-69-153-75-157-89)141(215)171-105(57-83-27-15-16-28-83)135(209)163-99(47-49-225-7)131(205)165-101(127(151)201)53-85-35-39-91(187)40-36-85)73-227-228-74-120(150(224)176-112(62-90-70-154-76-158-90)142(216)172-106(58-84-29-17-18-30-84)136(210)164-100(48-50-226-8)132(206)166-102(128(152)202)54-86-37-41-92(188)42-38-86)182-140(214)110(60-88-68-156-96-34-22-20-32-94(88)96)174-138(212)108(56-82-25-13-10-14-26-82)170-130(204)98(44-46-122(191)192)162-134(208)104(52-78(3)4)168-144(218)114(64-124(195)196)178-146(220)116(66-126(199)200)180-148(222)118(72-184)160-80(6)186/h9-14,19-26,31-42,67-70,75-78,83-84,97-120,155-156,183-184,187-188H,15-18,27-30,43-66,71-74H2,1-8H3,(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,163,209)(H,164,210)(H,165,205)(H,166,206)(H,167,217)(H,168,218)(H,169,203)(H,170,204)(H,171,215)(H,172,216)(H,173,211)(H,174,212)(H,175,223)(H,176,224)(H,177,219)(H,178,220)(H,179,221)(H,180,222)(H,181,213)(H,182,214)(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-,119-,120-/m0/s1
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| InChIKey |
VSFSNWBIYOFLDC-HKEZSPPQSA-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