General Information of the Compound
| Compound ID |
CP0867644
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| Compound Name |
methyl N-[(1R)-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
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| Structure |
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| Formula |
C45H48N8O8
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| Molecular Weight |
828.927
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C
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| InChI |
InChI=1S/C45H48N8O8/c1-24(2)38(50-44(56)58-3)42(54)52-14-8-12-32(52)40-46-20-30(48-40)26-16-28-22-61-35-19-27(17-29-23-60-34(18-26)36(28)37(29)35)31-21-47-41(49-31)33-13-9-15-53(33)43(55)39(51-45(57)59-4)25-10-6-5-7-11-25/h5-7,10-11,16-21,24,32-33,38-39H,8-9,12-15,22-23H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t32-,33-,38-,39+/m0/s1
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| InChIKey |
SQNFBHHUFBYYEC-IXERFSINSA-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