General Information of the Compound
| Compound ID |
CP0498003
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| Compound Name |
(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]-N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]butanediamide
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| Structure |
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| Formula |
C80H98ClN19O17
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| Molecular Weight |
1633.233
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| Canonical SMILES |
CC(C)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)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/C80H98ClN19O17/c1-43(2)86-31-8-7-14-56(78(115)100-32-10-15-65(100)77(114)87-44(3)68(83)105)91-75(112)62(39-66(82)103)96-73(110)59(35-48-21-28-55(29-22-48)90-79(84)116)93-72(109)60(36-47-19-26-54(27-20-47)89-69(106)63-40-67(104)99-80(117)98-63)95-76(113)64(42-101)97-74(111)61(38-50-11-9-30-85-41-50)94-71(108)58(34-46-17-24-53(81)25-18-46)92-70(107)57(88-45(4)102)37-49-16-23-51-12-5-6-13-52(51)33-49/h5-6,9,11-13,16-30,33,41,43-44,56-65,86,101H,7-8,10,14-15,31-32,34-40,42H2,1-4H3,(H2,82,103)(H2,83,105)(H,87,114)(H,88,102)(H,89,106)(H,91,112)(H,92,107)(H,93,109)(H,94,108)(H,95,113)(H,96,110)(H,97,111)(H3,84,90,116)(H2,98,99,104,117)/t44-,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+/m1/s1
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| InChIKey |
YKKGQEKSUJNAMR-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