General Information of the Compound
| Compound ID |
CP0431261
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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]-1,4-dioxo-4-(propan-2-ylamino)butan-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 |
C80H97ClN18O17
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| Molecular Weight |
1618.218
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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](CC(=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/C80H97ClN18O17/c1-42(2)31-56(70(106)95-63(39-66(102)85-43(3)4)78(114)99-30-10-14-65(99)77(113)86-44(5)68(82)104)90-72(108)59(34-48-20-27-55(28-21-48)89-79(83)115)92-74(110)60(35-47-18-25-54(26-19-47)88-69(105)62-38-67(103)98-80(116)97-62)94-76(112)64(41-100)96-75(111)61(37-50-11-9-29-84-40-50)93-73(109)58(33-46-16-23-53(81)24-17-46)91-71(107)57(87-45(6)101)36-49-15-22-51-12-7-8-13-52(51)32-49/h7-9,11-13,15-29,32,40,42-44,56-65,100H,10,14,30-31,33-39,41H2,1-6H3,(H2,82,104)(H,85,102)(H,86,113)(H,87,101)(H,88,105)(H,90,108)(H,91,107)(H,92,110)(H,93,109)(H,94,112)(H,95,106)(H,96,111)(H3,83,89,115)(H2,97,98,103,116)/t44-,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+/m1/s1
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| InChIKey |
GCZOQARRUZBKJW-MCYCGVTOSA-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