General Information of the Compound
| Compound ID |
CP0475104
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| Compound Name |
(3S)-4-[[(3S)-1-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C144H226N40O39S
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| Molecular Weight |
3173.7
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N1CC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C1=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C144H226N40O39S/c1-72(2)57-98(116(150)197)170-140(221)114(76(9)10)182-118(199)78(12)159-117(198)77(11)161-128(209)99(58-73(3)4)171-130(211)101(62-83-36-42-87(190)43-37-83)173-125(206)91(30-20-23-51-146)163-123(204)92(31-21-24-52-147)168-139(220)113(75(7)8)181-119(200)79(13)160-121(202)96(49-56-224-15)167-127(208)95(46-47-110(149)192)166-122(203)90(29-19-22-50-145)162-124(205)93(32-25-53-156-143(151)152)164-129(210)100(61-82-34-40-86(189)41-35-82)172-126(207)94(33-26-54-157-144(153)154)165-135(216)107(69-186)179-131(212)102(63-84-38-44-88(191)45-39-84)174-137(218)108(70-187)180-133(214)105(66-112(195)196)177-141(222)115(80(14)188)183-134(215)103(60-81-27-17-16-18-28-81)176-138(219)109(59-74(5)6)184-55-48-97(142(184)223)169-132(213)104(65-111(193)194)175-136(217)106(68-185)178-120(201)89(148)64-85-67-155-71-158-85/h16-18,27-28,34-45,67,71-80,89-109,113-115,185-191H,19-26,29-33,46-66,68-70,145-148H2,1-15H3,(H2,149,192)(H2,150,197)(H,155,158)(H,159,198)(H,160,202)(H,161,209)(H,162,205)(H,163,204)(H,164,210)(H,165,216)(H,166,203)(H,167,208)(H,168,220)(H,169,213)(H,170,221)(H,171,211)(H,172,207)(H,173,206)(H,174,218)(H,175,217)(H,176,219)(H,177,222)(H,178,201)(H,179,212)(H,180,214)(H,181,200)(H,182,199)(H,183,215)(H,193,194)(H,195,196)(H4,151,152,156)(H4,153,154,157)/t77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,113-,114-,115-/m0/s1
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| InChIKey |
WEQSSPCVZNLCTL-BBXYQMLXSA-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