General Information of the Compound
| Compound ID |
CP0518325
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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-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-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-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-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 |
C146H188F6N32O40S4
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| Molecular Weight |
3273.55
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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(cc1)C(F)(F)F)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(cc1)C(F)(F)F)C(N)=O
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| InChI |
InChI=1S/C146H188F6N32O40S4/c1-71(2)47-97(169-133(213)105(57-115(193)194)177-135(215)107(59-117(197)198)179-139(219)109(65-185)161-75(9)187)127(207)163-91(39-41-113(189)190)123(203)171-99(51-77-23-15-13-16-24-77)129(209)173-101(53-81-61-157-89-29-21-19-27-87(81)89)131(211)181-111(141(221)175-103(55-85-63-155-69-159-85)137(217)183-119(73(5)6)143(223)165-93(43-45-225-11)125(205)167-95(121(153)201)49-79-31-35-83(36-32-79)145(147,148)149)67-227-228-68-112(142(222)176-104(56-86-64-156-70-160-86)138(218)184-120(74(7)8)144(224)166-94(44-46-226-12)126(206)168-96(122(154)202)50-80-33-37-84(38-34-80)146(150,151)152)182-132(212)102(54-82-62-158-90-30-22-20-28-88(82)90)174-130(210)100(52-78-25-17-14-18-26-78)172-124(204)92(40-42-114(191)192)164-128(208)98(48-72(3)4)170-134(214)106(58-116(195)196)178-136(216)108(60-118(199)200)180-140(220)110(66-186)162-76(10)188/h13-38,61-64,69-74,91-112,119-120,157-158,185-186H,39-60,65-68H2,1-12H3,(H2,153,201)(H2,154,202)(H,155,159)(H,156,160)(H,161,187)(H,162,188)(H,163,207)(H,164,208)(H,165,223)(H,166,224)(H,167,205)(H,168,206)(H,169,213)(H,170,214)(H,171,203)(H,172,204)(H,173,209)(H,174,210)(H,175,221)(H,176,222)(H,177,215)(H,178,216)(H,179,219)(H,180,220)(H,181,211)(H,182,212)(H,183,217)(H,184,218)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)/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 |
YFMMQZLMZWRGFK-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