General Information of the Compound
| Compound ID |
CP0509899
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| Compound Name |
(S)-2-{(S)-2-[((S)-1-{(S)-2-[(S)-2-Acetylamino-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 |
C32H50N5O11PS
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| Molecular Weight |
743.817
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C32H50N5O11PS/c1-18(2)16-25(32(43)44)35-28(39)23(13-15-50-6)34-30(41)26-8-7-14-37(26)31(42)27(19(3)4)36-29(40)24(33-20(5)38)17-21-9-11-22(12-10-21)48-49(45,46)47/h9-12,18-19,23-27H,7-8,13-17H2,1-6H3,(H,33,38)(H,34,41)(H,35,39)(H,36,40)(H,43,44)(H2,45,46,47)/t23-,24-,25-,26-,27-/m0/s1
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| InChIKey |
DDNQOBKWMRXUIA-IRGGMKSGSA-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