General Information of the Compound
| Compound ID |
CP0955697
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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]-4-carboxybutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S)-3-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-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]-2-methyl-3-oxopropyl]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]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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| Formula |
C139H243N43O37S
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| Molecular Weight |
3140.804
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| Canonical SMILES |
CC[C@H](C)[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](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)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@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](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](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC
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| InChI |
InChI=1S/C139H243N43O37S/c1-20-73(11)107(130(213)156-63-77(15)113(196)178-108(74(12)21-2)134(217)176-97(67-183)116(199)158-66-102(190)162-94(52-60-220-19)123(206)174-99(69-185)129(212)182-111(79(17)186)136(219)173-96(62-81-64-155-83-38-25-24-37-82(81)83)127(210)175-98(68-184)128(211)167-87(41-28-32-55-142)120(203)166-90(45-36-59-154-139(150)151)121(204)165-86(40-27-31-54-141)119(202)163-84(112(145)195)39-26-30-53-140)179-124(207)92(46-49-100(144)188)164-114(197)78(16)159-117(200)89(44-35-58-153-138(148)149)170-131(214)106(72(9)10)177-135(218)110(76(14)23-4)180-125(208)93(48-51-104(193)194)169-118(201)85(43-34-57-152-137(146)147)161-101(189)65-157-115(198)91(47-50-103(191)192)168-126(209)95(61-70(5)6)172-122(205)88(42-29-33-56-143)171-133(216)109(75(13)22-3)181-132(215)105(71(7)8)160-80(18)187/h24-25,37-38,64,70-79,84-99,105-111,155,183-186H,20-23,26-36,39-63,65-69,140-143H2,1-19H3,(H2,144,188)(H2,145,195)(H,156,213)(H,157,198)(H,158,199)(H,159,200)(H,160,187)(H,161,189)(H,162,190)(H,163,202)(H,164,197)(H,165,204)(H,166,203)(H,167,211)(H,168,209)(H,169,201)(H,170,214)(H,171,216)(H,172,205)(H,173,219)(H,174,206)(H,175,210)(H,176,217)(H,177,218)(H,178,196)(H,179,207)(H,180,208)(H,181,215)(H,182,212)(H,191,192)(H,193,194)(H4,146,147,152)(H4,148,149,153)(H4,150,151,154)/t73-,74-,75-,76-,77-,78-,79+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,105-,106-,107-,108-,109-,110-,111-/m0/s1
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| InChIKey |
LUVBVVMKBVFWJK-NABOUOMDSA-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