General Information of the Compound
| Compound ID |
CP0485072
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| Compound Name |
propan-2-yl 2-[[(3S)-3-[[(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]-4-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]amino]acetate
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| Structure |
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| Formula |
C82H101ClN18O18
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| Molecular Weight |
1662.271
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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](CCNCC(=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/C82H101ClN18O18/c1-44(2)33-59(72(108)92-58(29-31-87-42-69(105)119-45(3)4)80(116)101-32-10-14-67(101)79(115)88-46(5)70(84)106)93-74(110)62(36-50-20-27-57(28-21-50)91-81(85)117)95-76(112)63(37-49-18-25-56(26-19-49)90-71(107)65-40-68(104)100-82(118)99-65)97-78(114)66(43-102)98-77(113)64(39-52-11-9-30-86-41-52)96-75(111)61(35-48-16-23-55(83)24-17-48)94-73(109)60(89-47(6)103)38-51-15-22-53-12-7-8-13-54(53)34-51/h7-9,11-13,15-28,30,34,41,44-46,58-67,87,102H,10,14,29,31-33,35-40,42-43H2,1-6H3,(H2,84,106)(H,88,115)(H,89,103)(H,90,107)(H,92,108)(H,93,110)(H,94,109)(H,95,112)(H,96,111)(H,97,114)(H,98,113)(H3,85,91,117)(H2,99,100,104,118)/t46-,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+/m1/s1
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| InChIKey |
WLSPYUOZXREWAE-NDCKPSKISA-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