General Information of the Compound
| Compound ID |
CP0498005
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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]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,3-dioxo-3-(propan-2-ylamino)propan-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 |
C79H95ClN18O17
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| Molecular Weight |
1604.191
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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](C(=O)NC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C79H95ClN18O17/c1-41(2)31-55(73(109)97-65(76(112)84-42(3)4)77(113)98-30-10-14-63(98)75(111)85-43(5)66(81)102)89-69(105)58(34-47-20-27-54(28-21-47)88-78(82)114)91-71(107)59(35-46-18-25-53(26-19-46)87-67(103)61-38-64(101)96-79(115)95-61)93-74(110)62(40-99)94-72(108)60(37-49-11-9-29-83-39-49)92-70(106)57(33-45-16-23-52(80)24-17-45)90-68(104)56(86-44(6)100)36-48-15-22-50-12-7-8-13-51(50)32-48/h7-9,11-13,15-29,32,39,41-43,55-63,65,99H,10,14,30-31,33-38,40H2,1-6H3,(H2,81,102)(H,84,112)(H,85,111)(H,86,100)(H,87,103)(H,89,105)(H,90,104)(H,91,107)(H,92,106)(H,93,110)(H,94,108)(H,97,109)(H3,82,88,114)(H2,95,96,101,115)/t43-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+/m1/s1
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| InChIKey |
DLQZRJPVQZVFAD-RUDFHFSYSA-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