General Information of the Compound
| Compound ID |
CP0550826
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| Compound Name |
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate
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| Structure |
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| Formula |
C73H99F2N21O19
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| Molecular Weight |
1612.719
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)CCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
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| InChI |
InChI=1S/C73H99F2N21O19/c1-38(2)28-48(63(106)88-47(13-8-25-82-71(78)79)69(112)95-26-9-14-53(95)68(111)84-34-56(77)99)89-61(104)45(12-5-6-24-81-57(100)15-7-16-59(102)114-36-54-60(103)73(74,75)70(115-54)96-27-23-55(76)94-72(96)113)87-64(107)49(29-39-17-19-42(98)20-18-39)90-67(110)52(35-97)93-65(108)50(30-40-32-83-44-11-4-3-10-43(40)44)91-66(109)51(31-41-33-80-37-85-41)92-62(105)46-21-22-58(101)86-46/h3-4,10-11,17-20,23,27,32-33,37-38,45-54,60,70,83,97-98,103H,5-9,12-16,21-22,24-26,28-31,34-36H2,1-2H3,(H2,77,99)(H,80,85)(H,81,100)(H,84,111)(H,86,101)(H,87,107)(H,88,106)(H,89,104)(H,90,110)(H,91,109)(H,92,105)(H,93,108)(H2,76,94,113)(H4,78,79,82)/t45-,46?,47-,48-,49-,50-,51-,52-,53-,54+,60+,70+/m0/s1
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| InChIKey |
RSTOSMBFYGJRSB-FETVEGSLSA-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