General Information of the Compound
| Compound ID |
CP0390343
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| Compound Name |
(3S)-3-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-(aminomethyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
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| Structure |
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| Formula |
C42H58N8O8
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| Molecular Weight |
802.974
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(O)=O)Cc1ccccc1
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| InChI |
InChI=1S/C42H58N8O8/c1-5-26(4)37(49-39(55)33(19-28-13-15-31(51)16-14-28)47-38(54)32(22-43)25(2)3)41(57)48-34(20-30-23-44-24-45-30)42(58)50-17-9-12-35(50)40(56)46-29(21-36(52)53)18-27-10-7-6-8-11-27/h6-8,10-11,13-16,23-26,29,32-35,37,51H,5,9,12,17-22,43H2,1-4H3,(H,44,45)(H,46,56)(H,47,54)(H,48,57)(H,49,55)(H,52,53)/t26-,29-,32-,33-,34-,35-,37-/m0/s1
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| InChIKey |
BRDHXPSHOMSVLE-SORIKHJUSA-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: PT01820, Aminopeptidase N
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase