General Information of the Compound
| Compound ID |
CP0375700
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| Compound Name |
(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]-N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-N',N'-dimethylbutanediamide
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| Structure |
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| Formula |
C82H102ClN19O17
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| Molecular Weight |
1661.287
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| Canonical SMILES |
CC(C)NCCCC[C@H](NC(=O)[C@H](CC(=O)N(C)C)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)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C82H102ClN19O17/c1-45(2)87-33-10-9-16-58(80(117)102-34-12-17-67(102)79(116)88-46(3)70(84)107)92-77(114)65(42-69(106)101(5)6)97-75(112)61(37-50-23-30-57(31-24-50)91-81(85)118)94-74(111)62(38-49-21-28-56(29-22-49)90-71(108)64-41-68(105)100-82(119)99-64)96-78(115)66(44-103)98-76(113)63(40-52-13-11-32-86-43-52)95-73(110)60(36-48-19-26-55(83)27-20-48)93-72(109)59(89-47(4)104)39-51-18-25-53-14-7-8-15-54(53)35-51/h7-8,11,13-15,18-32,35,43,45-46,58-67,87,103H,9-10,12,16-17,33-34,36-42,44H2,1-6H3,(H2,84,107)(H,88,116)(H,89,104)(H,90,108)(H,92,114)(H,93,109)(H,94,111)(H,95,110)(H,96,115)(H,97,112)(H,98,113)(H3,85,91,118)(H2,99,100,105,119)/t46-,58+,59-,60-,61+,62+,63+,64+,65+,66+,67+/m1/s1
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| InChIKey |
VZBSGVXMOSEJJN-GPDNHBRWSA-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