General Information of the Compound
| Compound ID |
CP0492174
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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-(4-chlorophenyl)propanoyl]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]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C144H188Cl2N32O42S4
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| Molecular Weight |
3238.444
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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](Cc1ccc(Cl)cc1)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(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](Cc1ccc(Cl)cc1)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(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C144H188Cl2N32O42S4/c1-69(2)45-97(163-133(209)105(55-115(189)190)171-135(211)107(57-117(193)194)173-139(215)109(63-179)155-73(9)181)127(203)157-91(37-39-113(185)186)123(199)165-99(49-75-21-29-81(145)30-22-75)129(205)167-101(51-79-59-151-89-19-15-13-17-87(79)89)131(207)175-111(141(217)169-103(53-83-61-149-67-153-83)137(213)177-119(71(5)6)143(219)159-93(41-43-221-11)125(201)161-95(121(147)197)47-77-25-33-85(183)34-26-77)65-223-224-66-112(142(218)170-104(54-84-62-150-68-154-84)138(214)178-120(72(7)8)144(220)160-94(42-44-222-12)126(202)162-96(122(148)198)48-78-27-35-86(184)36-28-78)176-132(208)102(52-80-60-152-90-20-16-14-18-88(80)90)168-130(206)100(50-76-23-31-82(146)32-24-76)166-124(200)92(38-40-114(187)188)158-128(204)98(46-70(3)4)164-134(210)106(56-116(191)192)172-136(212)108(58-118(195)196)174-140(216)110(64-180)156-74(10)182/h13-36,59-62,67-72,91-112,119-120,151-152,179-180,183-184H,37-58,63-66H2,1-12H3,(H2,147,197)(H2,148,198)(H,149,153)(H,150,154)(H,155,181)(H,156,182)(H,157,203)(H,158,204)(H,159,219)(H,160,220)(H,161,201)(H,162,202)(H,163,209)(H,164,210)(H,165,199)(H,166,200)(H,167,205)(H,168,206)(H,169,217)(H,170,218)(H,171,211)(H,172,212)(H,173,215)(H,174,216)(H,175,207)(H,176,208)(H,177,213)(H,178,214)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-/m0/s1
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| InChIKey |
DNJVXABRMZLEDO-NBIMRMOJSA-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