General Information of the Compound
| Compound ID |
CP0865369
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| Compound Name |
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
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| Structure |
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| Formula |
C48H52N8O7
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| Molecular Weight |
852.993
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc3cc4c(cc3c2[nH]1)OCc1cc(-c2cnc([C@@H]3C[C@H](C)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)[nH]2)ccc1-4)C(C)C
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| InChI |
InChI=1S/C48H52N8O7/c1-25(2)40(53-47(59)61-5)45(57)56-23-27(4)17-38(56)44-50-35-15-13-29-19-34-32-14-12-30(18-31(32)24-63-39(34)20-33(29)42(35)52-44)36-21-49-43(51-36)37-16-26(3)22-55(37)46(58)41(54-48(60)62-6)28-10-8-7-9-11-28/h7-15,18-21,25-27,37-38,40-41H,16-17,22-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t26-,27-,37-,38-,40-,41+/m0/s1
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| InChIKey |
SRFNPVTZUOVJAD-ZSMILFTGSA-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: PT00149, Nonstructural protein 5A