General Information of the Compound
| Compound ID |
CP0504928
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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-5-(propan-2-ylamino)pentan-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 |
C81H101ClN18O16
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| Molecular Weight |
1618.262
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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](CCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C81H101ClN18O16/c1-44(2)34-59(71(106)91-58(15-10-32-86-45(3)4)79(114)100-33-11-16-67(100)78(113)87-46(5)69(83)104)92-73(108)62(37-50-22-29-57(30-23-50)90-80(84)115)94-75(110)63(38-49-20-27-56(28-21-49)89-70(105)65-41-68(103)99-81(116)98-65)96-77(112)66(43-101)97-76(111)64(40-52-12-9-31-85-42-52)95-74(109)61(36-48-18-25-55(82)26-19-48)93-72(107)60(88-47(6)102)39-51-17-24-53-13-7-8-14-54(53)35-51/h7-9,12-14,17-31,35,42,44-46,58-67,86,101H,10-11,15-16,32-34,36-41,43H2,1-6H3,(H2,83,104)(H,87,113)(H,88,102)(H,89,105)(H,91,106)(H,92,108)(H,93,107)(H,94,110)(H,95,109)(H,96,112)(H,97,111)(H3,84,90,115)(H2,98,99,103,116)/t46-,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+/m1/s1
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| InChIKey |
XWNKQOZBXNIRKH-NDCKPSKISA-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