General Information of the Compound
| Compound ID |
CP0475101
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| Compound Name |
(3S)-4-[[2-[[(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-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-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]-1-oxopropan-2-yl]amino]-2-oxoethyl]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 |
C139H218N40O39S
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| Molecular Weight |
3105.581
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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](C)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[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/C139H218N40O39S/c1-69(2)54-94(112(145)193)166-136(217)110(72(7)8)178-115(196)75(11)156-113(194)74(10)158-126(207)95(55-70(3)4)168-128(209)97(58-80-35-41-84(185)42-36-80)170-123(204)88(29-19-22-49-141)160-121(202)89(30-20-23-50-142)165-135(216)109(71(5)6)177-116(197)76(12)157-119(200)93(47-53-219-14)164-125(206)92(45-46-105(144)187)163-120(201)87(28-18-21-48-140)159-122(203)90(31-24-51-151-138(146)147)161-127(208)96(57-79-33-39-83(184)40-34-79)169-124(205)91(32-25-52-152-139(148)149)162-132(213)103(66-181)175-129(210)98(59-81-37-43-85(186)44-38-81)171-134(215)104(67-182)176-130(211)101(62-108(191)192)173-137(218)111(77(13)183)179-131(212)99(56-78-26-16-15-17-27-78)167-114(195)73(9)155-106(188)64-153-118(199)100(61-107(189)190)172-133(214)102(65-180)174-117(198)86(143)60-82-63-150-68-154-82/h15-17,26-27,33-44,63,68-77,86-104,109-111,180-186H,18-25,28-32,45-62,64-67,140-143H2,1-14H3,(H2,144,187)(H2,145,193)(H,150,154)(H,153,199)(H,155,188)(H,156,194)(H,157,200)(H,158,207)(H,159,203)(H,160,202)(H,161,208)(H,162,213)(H,163,201)(H,164,206)(H,165,216)(H,166,217)(H,167,195)(H,168,209)(H,169,205)(H,170,204)(H,171,215)(H,172,214)(H,173,218)(H,174,198)(H,175,210)(H,176,211)(H,177,197)(H,178,196)(H,179,212)(H,189,190)(H,191,192)(H4,146,147,151)(H4,148,149,152)/t73-,74-,75-,76-,77+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,109-,110-,111-/m0/s1
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| InChIKey |
UPKKPQCPWRNFID-HFSWUXMZSA-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