General Information of the Compound
| Compound ID |
CP0538590
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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-(3-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-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]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C146H192Cl2N32O42S4
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| Molecular Weight |
3266.498
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| Canonical SMILES |
CC[C@H](C)[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](Cc1cccc(Cl)c1)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]([C@@H](C)CC)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](Cc1cccc(Cl)c1)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](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C146H192Cl2N32O42S4/c1-13-73(7)121(145(221)161-95(41-43-223-11)127(203)163-97(123(149)199)49-77-29-33-87(185)34-30-77)179-139(215)105(55-85-63-151-69-155-85)171-143(219)113(177-133(209)103(53-81-61-153-91-27-17-15-25-89(81)91)169-131(207)101(51-79-21-19-23-83(147)47-79)167-125(201)93(37-39-115(187)188)159-129(205)99(45-71(3)4)165-135(211)107(57-117(191)192)173-137(213)109(59-119(195)196)175-141(217)111(65-181)157-75(9)183)67-225-226-68-114(144(220)172-106(56-86-64-152-70-156-86)140(216)180-122(74(8)14-2)146(222)162-96(42-44-224-12)128(204)164-98(124(150)200)50-78-31-35-88(186)36-32-78)178-134(210)104(54-82-62-154-92-28-18-16-26-90(82)92)170-132(208)102(52-80-22-20-24-84(148)48-80)168-126(202)94(38-40-116(189)190)160-130(206)100(46-72(5)6)166-136(212)108(58-118(193)194)174-138(214)110(60-120(197)198)176-142(218)112(66-182)158-76(10)184/h15-36,47-48,61-64,69-74,93-114,121-122,153-154,181-182,185-186H,13-14,37-46,49-60,65-68H2,1-12H3,(H2,149,199)(H2,150,200)(H,151,155)(H,152,156)(H,157,183)(H,158,184)(H,159,205)(H,160,206)(H,161,221)(H,162,222)(H,163,203)(H,164,204)(H,165,211)(H,166,212)(H,167,201)(H,168,202)(H,169,207)(H,170,208)(H,171,219)(H,172,220)(H,173,213)(H,174,214)(H,175,217)(H,176,218)(H,177,209)(H,178,210)(H,179,215)(H,180,216)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/t73-,74-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-/m0/s1
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| InChIKey |
WRAKVAUDPWLLRB-WQONEUKNSA-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