General Information of the Compound
| Compound ID |
CP0949893
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| Compound Name |
methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate
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| Structure |
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| Formula |
C46H56N8O8
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| Molecular Weight |
849.002
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| Canonical SMILES |
COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4C[C@H](C)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
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| InChI |
InChI=1S/C46H56N8O8/c1-23(2)38(51-45(57)60-7)43(55)53-19-25(5)13-35(53)41-47-18-34(49-41)28-9-11-30-29(15-28)22-62-37-17-31-27(16-32(30)37)10-12-33-40(31)50-42(48-33)36-14-26(21-59-6)20-54(36)44(56)39(24(3)4)52-46(58)61-8/h9-12,15-18,23-26,35-36,38-39H,13-14,19-22H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t25-,26-,35-,36-,38-,39-/m0/s1
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| InChIKey |
QRKFUUOTBBROJV-SORRNWNHSA-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