General Information of the Compound
| Compound ID |
CP0705512
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| Compound Name |
{(S)-1-[(1S,2R)-1-Benzyl-2-hydroxy-2-((13S,16R)-13-isopropyl-12,15-dioxo-2,5,8-trioxa-11,14,17-triaza-bicyclo[17.2.2]tricosa-1(22),19(23),20-trien-16-yl)-ethylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester
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| Structure |
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| Formula |
C42H57N5O9
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| Molecular Weight |
775.944
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| Canonical SMILES |
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCOCCNC(=O)[C@H](C(C)C)NC1=O
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| InChI |
InChI=1S/C42H57N5O9/c1-28(2)35-39(49)43-19-20-53-21-22-54-23-24-55-33-17-15-31(16-18-33)26-44-37(41(51)46-35)38(48)34(25-30-11-7-5-8-12-30)45-40(50)36(29(3)4)47-42(52)56-27-32-13-9-6-10-14-32/h5-18,28-29,34-38,44,48H,19-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36-,37+,38+/m0/s1
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| InChIKey |
BOMYVDPSYNOFDI-LOFFRUMASA-N
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| CAS |
180968-29-0
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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: PT00004, Pol polyprotein
Protein ID: PT00064, Protease