General Information of the Compound
| Compound ID |
CP0431233
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| Compound Name |
propan-2-yl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]amino]acetate
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| Structure |
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| Formula |
C81H99ClN18O18
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| Molecular Weight |
1648.244
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CNCC(=O)OC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C81H99ClN18O18/c1-43(2)31-57(71(107)96-64(40-86-41-68(104)118-44(3)4)79(115)100-30-10-14-66(100)78(114)87-45(5)69(83)105)91-73(109)60(34-49-20-27-56(28-21-49)90-80(84)116)93-75(111)61(35-48-18-25-55(26-19-48)89-70(106)63-38-67(103)99-81(117)98-63)95-77(113)65(42-101)97-76(112)62(37-51-11-9-29-85-39-51)94-74(110)59(33-47-16-23-54(82)24-17-47)92-72(108)58(88-46(6)102)36-50-15-22-52-12-7-8-13-53(52)32-50/h7-9,11-13,15-29,32,39,43-45,57-66,86,101H,10,14,30-31,33-38,40-42H2,1-6H3,(H2,83,105)(H,87,114)(H,88,102)(H,89,106)(H,91,109)(H,92,108)(H,93,111)(H,94,110)(H,95,113)(H,96,107)(H,97,112)(H3,84,90,116)(H2,98,99,103,117)/t45-,57+,58-,59-,60+,61+,62+,63+,64+,65+,66+/m1/s1
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| InChIKey |
FMKDABZDKTZQCG-XNWKMTOOSA-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