General Information of the Compound
| Compound ID |
CP0375701
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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-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-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 |
C82H99ClN20O16
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| Molecular Weight |
1656.271
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| Canonical SMILES |
CC(C)NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)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/C82H99ClN20O16/c1-45(2)88-31-8-7-14-59(80(117)103-32-10-15-68(103)79(116)90-46(3)70(84)107)94-77(114)65(39-58-42-87-44-89-58)99-75(112)62(35-50-21-28-57(29-22-50)93-81(85)118)96-74(111)63(36-49-19-26-56(27-20-49)92-71(108)66-40-69(106)102-82(119)101-66)98-78(115)67(43-104)100-76(113)64(38-52-11-9-30-86-41-52)97-73(110)61(34-48-17-24-55(83)25-18-48)95-72(109)60(91-47(4)105)37-51-16-23-53-12-5-6-13-54(53)33-51/h5-6,9,11-13,16-30,33,41-42,44-46,59-68,88,104H,7-8,10,14-15,31-32,34-40,43H2,1-4H3,(H2,84,107)(H,87,89)(H,90,116)(H,91,105)(H,92,108)(H,94,114)(H,95,109)(H,96,111)(H,97,110)(H,98,115)(H,99,112)(H,100,113)(H3,85,93,118)(H2,101,102,106,119)/t46-,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+/m1/s1
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| InChIKey |
AVDWFNSYNAOKHY-ZHJDBSCFSA-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