General Information of the Compound
| Compound ID |
CP0852309
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| Compound Name |
(S)-N-((S)-1-{[(S)-1-({[(S)-1-((S)-1-Carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-carboxy-ethyl]-methyl-carbamoyl}-2-phenyl-ethyl)-3-(3-carboxy-propionylamino)-succinamic acid
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| Structure |
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| Formula |
C35H51N7O13S
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| Molecular Weight |
809.896
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
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| InChI |
InChI=1S/C35H51N7O13S/c1-19(2)14-22(32(52)40-21(31(36)51)12-13-56-4)39-27(44)18-37-34(54)25(17-30(49)50)42(3)35(55)24(15-20-8-6-5-7-9-20)41-33(53)23(16-29(47)48)38-26(43)10-11-28(45)46/h5-9,19,21-25H,10-18H2,1-4H3,(H2,36,51)(H,37,54)(H,38,43)(H,39,44)(H,40,52)(H,41,53)(H,45,46)(H,47,48)(H,49,50)/t21-,22-,23-,24-,25-/m0/s1
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| InChIKey |
UUJIIWIIGJTFLK-KEOOTSPTSA-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