potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide

C42H43FKN3O7S — CID 15819053

IUPACpotassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide
SMILESCCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)OCCC(C)C)cc1F.[K+]
InChIInChI=1S/C42H44FN3O7S.K/c1-5-14-38-44-36(6-2)39(41(48)53-27-32-17-10-11-19-34(32)40(47)29-15-8-7-9-16-29)46(38)26-31-22-21-30(25-35(31)43)33-18-12-13-20-37(33)54(50,51)45-42(49)52-24-23-28(3)4;/h7-13,15-22,25,28H,5-6,14,23-24,26-27H2,1-4H3,(H,45,49);/q;+1/p-1
InChIKeyXIQMXSBCJSUNSR-UHFFFAOYSA-M
MW791.98 g/mol
LogP6.09
Rot. Bonds16

About potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide

potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide (PubChem CID 15819053) has the molecular formula C42H43FKN3O7S and a molecular weight of 791.98 g/mol. Its IUPAC name is potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide.

Molecular Properties

Compound Namepotassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide
PubChem CID15819053
Molecular FormulaC42H43FKN3O7S
Molecular Weight791.98 g/mol
Exact Mass791.24
IUPAC Namepotassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide
SMILESCCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)OCCC(C)C)cc1F.[K+]
InChIInChI=1S/C42H44FN3O7S.K/c1-5-14-38-44-36(6-2)39(41(48)53-27-32-17-10-11-19-34(32)40(47)29-15-8-7-9-16-29)46(38)26-31-22-21-30(25-35(31)43)33-18-12-13-20-37(33)54(50,51)45-42(49)52-24-23-28(3)4;/h7-13,15-22,25,28H,5-6,14,23-24,26-27H2,1-4H3,(H,45,49);/q;+1/p-1
InChIKeyXIQMXSBCJSUNSR-UHFFFAOYSA-M
XLogP6.09
TPSA135.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.98
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide?
The IUPAC name of potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide (CID 15819053) is potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide.
What is the SMILES notation for potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide?
The canonical SMILES for potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide is CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)OCCC(C)C)cc1F.[K+].
What is the InChIKey of potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide?
The InChIKey is XIQMXSBCJSUNSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H44FN3O7S.K/c1-5-14-38-44-36(6-2)39(41(48)53-27-32-17-10-11-19-34(32)40(47)29-15-8-7-9-16-29)46(38)26-31-22-21-30(25-35(31)43)33-18-12-13-20-37(33)54(50,51)45-42(49)52-24-23-28(3)4;/h7-13,15-22,25,28H,5-6,14,23-24,26-27H2,1-4H3,(H,45,49);/q;+1/p-1.
What are the key properties of potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide?
potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide has a molecular weight of 791.98 g/mol, XLogP of 6.09, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [2-[4-[[5-[(2-benzoylphenyl)methoxycarbonyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-(3-methylbutoxycarbonyl)azanide is sourced from PubChem (CID 15819053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).