3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C36H38F2N6O6S — CID 10122976

IUPAC3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(CCc3ccccc3)c3c(F)c(CNc4nc(C)c(C)[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C36H38F2N6O6S/c1-19-13-20(2)33(21(3)14-19)51(49,50)43-29(35(47)48)17-39-34(46)27-18-44(12-11-24-9-7-6-8-10-24)31-25(32(27)45)15-28(37)26(30(31)38)16-40-36-41-22(4)23(5)42-36/h6-10,13-15,18,29,43H,11-12,16-17H2,1-5H3,(H,39,46)(H,47,48)(H2,40,41,42)
InChIKeyGNJXAOYUCHIDOD-UHFFFAOYSA-N
MW720.80 g/mol
LogP4.56
Rot. Bonds13

About 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 10122976) has the molecular formula C36H38F2N6O6S and a molecular weight of 720.80 g/mol. Its IUPAC name is 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID10122976
Molecular FormulaC36H38F2N6O6S
Molecular Weight720.80 g/mol
Exact Mass720.25
IUPAC Name3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(CCc3ccccc3)c3c(F)c(CNc4nc(C)c(C)[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C36H38F2N6O6S/c1-19-13-20(2)33(21(3)14-19)51(49,50)43-29(35(47)48)17-39-34(46)27-18-44(12-11-24-9-7-6-8-10-24)31-25(32(27)45)15-28(37)26(30(31)38)16-40-36-41-22(4)23(5)42-36/h6-10,13-15,18,29,43H,11-12,16-17H2,1-5H3,(H,39,46)(H,47,48)(H2,40,41,42)
InChIKeyGNJXAOYUCHIDOD-UHFFFAOYSA-N
XLogP4.56
TPSA175.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.80
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 10122976) is 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(CCc3ccccc3)c3c(F)c(CNc4nc(C)c(C)[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is GNJXAOYUCHIDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O6S/c1-19-13-20(2)33(21(3)14-19)51(49,50)43-29(35(47)48)17-39-34(46)27-18-44(12-11-24-9-7-6-8-10-24)31-25(32(27)45)15-28(37)26(30(31)38)16-40-36-41-22(4)23(5)42-36/h6-10,13-15,18,29,43H,11-12,16-17H2,1-5H3,(H,39,46)(H,47,48)(H2,40,41,42).
What are the key properties of 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 720.80 g/mol, XLogP of 4.56, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[[(4,5-dimethyl-1H-imidazol-2-yl)amino]methyl]-6,8-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10122976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).