General Information of the Compound
| Compound ID |
CP0477458
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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-phenylbutanoyl]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-phenylbutanoyl]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 |
C152H190N32O42S4
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| Molecular Weight |
3265.642
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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](CCc1ccccc1)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](CCc1ccccc1)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/C152H190N32O42S4/c1-79(2)127(151(225)167-103(53-55-227-7)135(209)169-105(129(153)203)57-87-37-43-93(189)44-38-87)183-145(219)111(63-91-71-155-77-159-91)175-149(223)119(181-139(213)109(61-89-69-157-97-35-23-21-33-95(89)97)173-137(211)107(59-85-29-17-11-18-30-85)171-133(207)101(49-51-121(191)192)163-131(205)99(47-41-83-25-13-9-14-26-83)165-141(215)113(65-123(195)196)177-143(217)115(67-125(199)200)179-147(221)117(73-185)161-81(5)187)75-229-230-76-120(150(224)176-112(64-92-72-156-78-160-92)146(220)184-128(80(3)4)152(226)168-104(54-56-228-8)136(210)170-106(130(154)204)58-88-39-45-94(190)46-40-88)182-140(214)110(62-90-70-158-98-36-24-22-34-96(90)98)174-138(212)108(60-86-31-19-12-20-32-86)172-134(208)102(50-52-122(193)194)164-132(206)100(48-42-84-27-15-10-16-28-84)166-142(216)114(66-124(197)198)178-144(218)116(68-126(201)202)180-148(222)118(74-186)162-82(6)188/h9-40,43-46,69-72,77-80,99-120,127-128,157-158,185-186,189-190H,41-42,47-68,73-76H2,1-8H3,(H2,153,203)(H2,154,204)(H,155,159)(H,156,160)(H,161,187)(H,162,188)(H,163,205)(H,164,206)(H,165,215)(H,166,216)(H,167,225)(H,168,226)(H,169,209)(H,170,210)(H,171,207)(H,172,208)(H,173,211)(H,174,212)(H,175,223)(H,176,224)(H,177,217)(H,178,218)(H,179,221)(H,180,222)(H,181,213)(H,182,214)(H,183,219)(H,184,220)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)/t99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,127-,128-/m0/s1
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| InChIKey |
RRWTVXBHKUMUCS-WYPNLCNUSA-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