General Information of the Compound
| Compound ID |
CP0504925
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| Compound Name |
propan-2-yl 2-[[(5S)-5-[[(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]-6-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]acetate
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| Structure |
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| Formula |
C84H105ClN18O18
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| Molecular Weight |
1690.325
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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](CCCCNCC(=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/C84H105ClN18O18/c1-46(2)35-61(74(110)94-60(16-9-10-32-89-44-71(107)121-47(3)4)82(118)103-34-12-17-69(103)81(117)90-48(5)72(86)108)95-76(112)64(38-52-23-30-59(31-24-52)93-83(87)119)97-78(114)65(39-51-21-28-58(29-22-51)92-73(109)67-42-70(106)102-84(120)101-67)99-80(116)68(45-104)100-79(115)66(41-54-13-11-33-88-43-54)98-77(113)63(37-50-19-26-57(85)27-20-50)96-75(111)62(91-49(6)105)40-53-18-25-55-14-7-8-15-56(55)36-53/h7-8,11,13-15,18-31,33,36,43,46-48,60-69,89,104H,9-10,12,16-17,32,34-35,37-42,44-45H2,1-6H3,(H2,86,108)(H,90,117)(H,91,105)(H,92,109)(H,94,110)(H,95,112)(H,96,111)(H,97,114)(H,98,113)(H,99,116)(H,100,115)(H3,87,93,119)(H2,101,102,106,120)/t48-,60+,61+,62-,63-,64+,65+,66+,67+,68+,69+/m1/s1
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| InChIKey |
GFKAXWQNWYJINB-DFGVQIMTSA-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