General Information of the Compound
| Compound ID |
CP0383101
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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]-4,4-dimethylpentanoyl]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]-4,4-dimethylpentanoyl]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 |
C146H194N32O42S4
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| Molecular Weight |
3197.608
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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)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](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)(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/C146H194N32O42S4/c1-73(2)119(143(219)159-93(45-47-221-13)125(201)161-95(121(147)197)49-79-33-37-85(183)38-34-79)177-135(211)101(55-83-65-149-71-153-83)167-141(217)111(175-129(205)99(53-81-63-151-89-31-23-21-29-87(81)89)165-127(203)97(51-77-25-17-15-18-26-77)163-123(199)91(41-43-113(185)186)157-137(213)107(61-145(7,8)9)173-133(209)105(59-117(193)194)169-131(207)103(57-115(189)190)171-139(215)109(67-179)155-75(5)181)69-223-224-70-112(142(218)168-102(56-84-66-150-72-154-84)136(212)178-120(74(3)4)144(220)160-94(46-48-222-14)126(202)162-96(122(148)198)50-80-35-39-86(184)40-36-80)176-130(206)100(54-82-64-152-90-32-24-22-30-88(82)90)166-128(204)98(52-78-27-19-16-20-28-78)164-124(200)92(42-44-114(187)188)158-138(214)108(62-146(10,11)12)174-134(210)106(60-118(195)196)170-132(208)104(58-116(191)192)172-140(216)110(68-180)156-76(6)182/h15-40,63-66,71-74,91-112,119-120,151-152,179-180,183-184H,41-62,67-70H2,1-14H3,(H2,147,197)(H2,148,198)(H,149,153)(H,150,154)(H,155,181)(H,156,182)(H,157,213)(H,158,214)(H,159,219)(H,160,220)(H,161,201)(H,162,202)(H,163,199)(H,164,200)(H,165,203)(H,166,204)(H,167,217)(H,168,218)(H,169,207)(H,170,208)(H,171,215)(H,172,216)(H,173,209)(H,174,210)(H,175,205)(H,176,206)(H,177,211)(H,178,212)(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 |
YMFORETZQFPPAN-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