General Information of the Compound
| Compound ID |
CP0494015
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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-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-methylphenyl)-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-methylphenyl)-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 |
C146H194N32O40S4
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| Molecular Weight |
3165.61
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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](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(C)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(C)C)C(=O)N[C@@H](Cc1ccc(C)cc1)C(N)=O
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| InChI |
InChI=1S/C146H194N32O40S4/c1-73(2)49-99(163-135(207)107(59-117(187)188)171-137(209)109(61-119(191)192)173-141(213)111(67-179)155-79(11)181)129(201)157-93(41-43-115(183)184)125(197)165-101(53-81-25-17-15-18-26-81)131(203)167-103(55-85-63-151-91-31-23-21-29-89(85)91)133(205)175-113(143(215)169-105(57-87-65-149-71-153-87)139(211)177-121(75(5)6)145(217)159-95(45-47-219-13)127(199)161-97(123(147)195)51-83-37-33-77(9)34-38-83)69-221-222-70-114(144(216)170-106(58-88-66-150-72-154-88)140(212)178-122(76(7)8)146(218)160-96(46-48-220-14)128(200)162-98(124(148)196)52-84-39-35-78(10)36-40-84)176-134(206)104(56-86-64-152-92-32-24-22-30-90(86)92)168-132(204)102(54-82-27-19-16-20-28-82)166-126(198)94(42-44-116(185)186)158-130(202)100(50-74(3)4)164-136(208)108(60-118(189)190)172-138(210)110(62-120(193)194)174-142(214)112(68-180)156-80(12)182/h15-40,63-66,71-76,93-114,121-122,151-152,179-180H,41-62,67-70H2,1-14H3,(H2,147,195)(H2,148,196)(H,149,153)(H,150,154)(H,155,181)(H,156,182)(H,157,201)(H,158,202)(H,159,217)(H,160,218)(H,161,199)(H,162,200)(H,163,207)(H,164,208)(H,165,197)(H,166,198)(H,167,203)(H,168,204)(H,169,215)(H,170,216)(H,171,209)(H,172,210)(H,173,213)(H,174,214)(H,175,205)(H,176,206)(H,177,211)(H,178,212)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)/t93-,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 |
ZXNJFFJVNNPWNA-BWVPCNNJSA-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