General Information of the Compound
| Compound ID |
CP0514198
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| Compound Name |
(S)-2-{(S)-2-[((S)-1-{(S)-2-[(S)-2-Amino-3-(4-phosphonooxy-phenyl)-propionylamino]-3-methyl-butyryl}-pyrrolidine-2-carbonyl)-amino]-4-methylsulfanyl-butyrylamino}-4-methyl-pentanoic acid
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| Structure |
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| Formula |
C30H48N5O10PS
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| Molecular Weight |
701.78
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OP(O)(O)=O)cc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C30H48N5O10PS/c1-17(2)15-23(30(40)41)33-27(37)22(12-14-47-5)32-28(38)24-7-6-13-35(24)29(39)25(18(3)4)34-26(36)21(31)16-19-8-10-20(11-9-19)45-46(42,43)44/h8-11,17-18,21-25H,6-7,12-16,31H2,1-5H3,(H,32,38)(H,33,37)(H,34,36)(H,40,41)(H2,42,43,44)/t21-,22-,23-,24-,25-/m0/s1
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| InChIKey |
WDWOYRXCDMLVRA-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