General Information of the Compound
| Compound ID |
CP0543693
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| Compound Name |
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-(3-hydroxyphenoxy)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
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| Structure |
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| Formula |
C27H37N3O8
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| Molecular Weight |
531.606
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| Canonical SMILES |
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(O)c1
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| InChI |
InChI=1S/C27H37N3O8/c1-16(2)13-22(25(34)30-23(27(36)37-3)14-17-7-9-18(31)10-8-17)29-26(35)24(33)21(28)11-12-38-20-6-4-5-19(32)15-20/h4-10,15-16,21-24,31-33H,11-14,28H2,1-3H3,(H,29,35)(H,30,34)/t21-,22+,23+,24+/m1/s1
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| InChIKey |
ITLJOJDZTQMFQG-SBFWRKJZSA-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
Protein ID: PT04212, Endoplasmic reticulum aminopeptidase 1
Protein ID: PT01964, Endoplasmic reticulum aminopeptidase 2
Protein ID: PT05005, Interleukin-1 receptor antagonist protein