General Information of the Compound
| Compound ID |
CP0498002
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| Compound Name |
(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-(1H-imidazol-2-ylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
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| Structure |
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| Formula |
C81H105ClN20O16
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| Molecular Weight |
1650.308
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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](CCNc1ncc[nH]1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C81H105ClN20O16/c1-44(2)36-59(71(109)94-58(14-9-10-31-85-45(3)4)78(116)102-35-11-15-66(102)77(115)89-46(5)68(83)106)95-74(112)62(39-50-21-28-56(29-22-50)92-79(84)117)97-75(113)63(40-49-19-26-55(27-20-49)91-70(108)64-42-67(105)101-81(118)100-64)98-76(114)65(43-103)99-69(107)57(30-32-86-80-87-33-34-88-80)93-73(111)61(38-48-17-24-54(82)25-18-48)96-72(110)60(90-47(6)104)41-51-16-23-52-12-7-8-13-53(52)37-51/h7-8,12-13,16-29,33-34,37,44-46,57-66,85,103H,9-11,14-15,30-32,35-36,38-43H2,1-6H3,(H2,83,106)(H,89,115)(H,90,104)(H,91,108)(H,93,111)(H,94,109)(H,95,112)(H,96,110)(H,97,113)(H,98,114)(H,99,107)(H3,84,92,117)(H2,86,87,88)(H2,100,101,105,118)/t46-,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+/m1/s1
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| InChIKey |
RBNTYQAWDPJGTF-ROSDEDAOSA-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