General Information of the Compound
| Compound ID |
CP0911722
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]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]-3-hydroxy-1-oxopropan-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]-5-oxopentanoic acid
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| Formula |
C133H231N41O37S
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| Molecular Weight |
3028.628
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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](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C133H231N41O37S/c1-22-69(14)102(127(208)151-73(18)108(189)171-103(70(15)23-2)129(210)169-92(60-176)110(191)149-58-98(184)154-86(45-51-212-21)117(198)167-95(63-179)124(205)174-105(74(19)180)130(211)164-90(55-76-56-147-78-35-26-25-34-77(76)78)120(201)168-93(61-177)122(203)157-80(36-27-29-46-134)113(194)156-83(40-33-50-146-133(142)143)115(196)166-94(62-178)123(204)161-87(106(137)187)52-64(4)5)172-118(199)84(41-43-96(136)182)155-107(188)72(17)150-111(192)82(39-32-49-145-132(140)141)159-125(206)101(68(12)13)170-121(202)89(54-66(8)9)163-116(197)85(42-44-99(185)186)158-112(193)79(38-31-48-144-131(138)139)153-97(183)57-148-109(190)91(59-175)165-119(200)88(53-65(6)7)162-114(195)81(37-28-30-47-135)160-128(209)104(71(16)24-3)173-126(207)100(67(10)11)152-75(20)181/h25-26,34-35,56,64-74,79-95,100-105,147,175-180H,22-24,27-33,36-55,57-63,134-135H2,1-21H3,(H2,136,182)(H2,137,187)(H,148,190)(H,149,191)(H,150,192)(H,151,208)(H,152,181)(H,153,183)(H,154,184)(H,155,188)(H,156,194)(H,157,203)(H,158,193)(H,159,206)(H,160,209)(H,161,204)(H,162,195)(H,163,197)(H,164,211)(H,165,200)(H,166,196)(H,167,198)(H,168,201)(H,169,210)(H,170,202)(H,171,189)(H,172,199)(H,173,207)(H,174,205)(H,185,186)(H4,138,139,144)(H4,140,141,145)(H4,142,143,146)/t69-,70-,71-,72-,73-,74+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,100-,101-,102-,103-,104-,105-/m0/s1
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| InChIKey |
LTTLNMHYIGFRHZ-XJADDZEUSA-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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| ChEMBL ID | |||||||||||||||||||
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