General Information of the Compound
| Compound ID |
CP0955696
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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)-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]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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| Formula |
C137H241N43O36S
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| Molecular Weight |
3098.767
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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](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(=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/C137H241N43O36S/c1-20-73(12)106(178-123(205)90(45-47-100(142)187)162-112(194)77(16)157-115(197)88(43-34-55-151-136(146)147)167-130(212)105(72(10)11)176-126(208)94(59-70(6)7)170-121(203)91(46-48-103(190)191)166-116(198)84(42-33-54-150-135(144)145)159-101(188)63-155-113(195)96(65-181)172-124(206)93(58-69(4)5)169-120(202)87(41-28-32-53-141)168-132(214)108(75(14)22-3)179-131(213)104(71(8)9)158-79(18)186)129(211)154-61-76(15)111(193)177-107(74(13)21-2)133(215)175-97(66-182)114(196)156-64-102(189)160-92(49-57-217-19)122(204)173-99(68-184)128(210)180-109(78(17)185)134(216)171-95(60-80-62-153-82-37-24-23-36-81(80)82)125(207)174-98(67-183)127(209)165-86(40-27-31-52-140)118(200)164-89(44-35-56-152-137(148)149)119(201)163-85(39-26-30-51-139)117(199)161-83(110(143)192)38-25-29-50-138/h23-24,36-37,62,69-78,83-99,104-109,153,181-185H,20-22,25-35,38-61,63-68,138-141H2,1-19H3,(H2,142,187)(H2,143,192)(H,154,211)(H,155,195)(H,156,196)(H,157,197)(H,158,186)(H,159,188)(H,160,189)(H,161,199)(H,162,194)(H,163,201)(H,164,200)(H,165,209)(H,166,198)(H,167,212)(H,168,214)(H,169,202)(H,170,203)(H,171,216)(H,172,206)(H,173,204)(H,174,207)(H,175,215)(H,176,208)(H,177,193)(H,178,205)(H,179,213)(H,180,210)(H,190,191)(H4,144,145,150)(H4,146,147,151)(H4,148,149,152)/t73-,74-,75-,76-,77-,78+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,104-,105-,106-,107-,108-,109-/m0/s1
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| InChIKey |
MVMZBFBJJYGDHC-GRYRZJIESA-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