General Information of the Compound
| Compound ID |
CP0942771
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| Compound Name |
(S)-2-(4-(5-((((R)-2-((R)-1-(N-((4-(1H-pyrrol-1-yl)benzoyl)oxy)formamido)propyl)heptanamido)methyl)carbamoyl)furan-2-yl)-2-ethoxybenzamido)succinic acid, diammonia salt
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| Structure |
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| Formula |
C41H53N7O12
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| Molecular Weight |
835.912
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| Canonical SMILES |
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2cccc2)cc1.N.N
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| InChI |
InChI=1S/C41H47N5O12.2H3N/c1-4-7-8-11-29(32(5-2)46(25-47)58-41(55)26-12-15-28(16-13-26)45-20-9-10-21-45)37(50)42-24-43-39(52)34-19-18-33(57-34)27-14-17-30(35(22-27)56-6-3)38(51)44-31(40(53)54)23-36(48)49;;/h9-10,12-22,25,29,31-32H,4-8,11,23-24H2,1-3H3,(H,42,50)(H,43,52)(H,44,51)(H,48,49)(H,53,54);2*1H3/t29-,31+,32-;;/m1../s1
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| InChIKey |
JIUUQLKISFRABH-SLJRUNRGSA-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