General Information of the Compound
| Compound ID |
CP0482693
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C143H231N39O43S4
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| Molecular Weight |
3312.919
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(O)=O
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| InChI |
InChI=1S/C143H231N39O43S4/c1-20-71(12)111(137(220)158-75(16)116(199)179-112(72(13)21-2)139(222)176-101(66-227)119(202)156-61-104(189)160-91(46-51-228-18)125(208)173-98(63-184)134(217)182-114(76(17)186)140(223)171-96(131(214)174-99(64-185)141(224)225)56-78-59-154-83-34-26-24-32-80(78)83)180-128(211)87(38-42-102(146)187)161-115(198)74(15)157-120(203)86(37-30-50-152-143(149)150)166-135(218)109(69(8)9)178-132(215)94(54-68(6)7)169-124(207)89(40-44-106(192)193)162-121(204)84(36-29-49-151-142(147)148)159-103(188)60-155-118(201)100(65-226)175-129(212)93(53-67(4)5)168-122(205)85(35-27-28-48-144)167-138(221)113(73(14)22-3)181-136(219)110(70(10)11)177-127(210)90(41-45-107(194)195)164-123(206)88(39-43-105(190)191)163-126(209)92(47-52-229-19)165-130(213)95(55-77-58-153-82-33-25-23-31-79(77)82)170-133(216)97(62-183)172-117(200)81(145)57-108(196)197/h23-26,31-34,58-59,67-76,81,84-101,109-114,153-154,183-186,226-227H,20-22,27-30,35-57,60-66,144-145H2,1-19H3,(H2,146,187)(H,155,201)(H,156,202)(H,157,203)(H,158,220)(H,159,188)(H,160,189)(H,161,198)(H,162,204)(H,163,209)(H,164,206)(H,165,213)(H,166,218)(H,167,221)(H,168,205)(H,169,207)(H,170,216)(H,171,223)(H,172,200)(H,173,208)(H,174,214)(H,175,212)(H,176,222)(H,177,210)(H,178,215)(H,179,199)(H,180,211)(H,181,219)(H,182,217)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H,224,225)(H4,147,148,151)(H4,149,150,152)/t71-,72-,73-,74-,75-,76+,81-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,109-,110-,111-,112-,113-,114-/m0/s1
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| InChIKey |
NILPPXLDNOVFGV-RCWSTHQZSA-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