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

C35H36F2N6O6S — CID 10190338

IUPAC3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-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(CNc4ncc(C)[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C35H36F2N6O6S/c1-19-12-20(2)32(21(3)13-19)50(48,49)42-28(34(46)47)17-38-33(45)26-18-43(11-10-23-8-6-5-7-9-23)30-24(31(26)44)14-27(36)25(29(30)37)16-40-35-39-15-22(4)41-35/h5-9,12-15,18,28,42H,10-11,16-17H2,1-4H3,(H,38,45)(H,46,47)(H2,39,40,41)
InChIKeySBLWMPQXSQRKPS-UHFFFAOYSA-N
MW706.77 g/mol
LogP4.25
Rot. Bonds13

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

3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 10190338) has the molecular formula C35H36F2N6O6S and a molecular weight of 706.77 g/mol. Its IUPAC name is 3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID10190338
Molecular FormulaC35H36F2N6O6S
Molecular Weight706.77 g/mol
Exact Mass706.24
IUPAC Name3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-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(CNc4ncc(C)[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C35H36F2N6O6S/c1-19-12-20(2)32(21(3)13-19)50(48,49)42-28(34(46)47)17-38-33(45)26-18-43(11-10-23-8-6-5-7-9-23)30-24(31(26)44)14-27(36)25(29(30)37)16-40-35-39-15-22(4)41-35/h5-9,12-15,18,28,42H,10-11,16-17H2,1-4H3,(H,38,45)(H,46,47)(H2,39,40,41)
InChIKeySBLWMPQXSQRKPS-UHFFFAOYSA-N
XLogP4.25
TPSA175.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.77
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-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-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 10190338) is 3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-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(CNc4ncc(C)[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of 3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is SBLWMPQXSQRKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N6O6S/c1-19-12-20(2)32(21(3)13-19)50(48,49)42-28(34(46)47)17-38-33(45)26-18-43(11-10-23-8-6-5-7-9-23)30-24(31(26)44)14-27(36)25(29(30)37)16-40-35-39-15-22(4)41-35/h5-9,12-15,18,28,42H,10-11,16-17H2,1-4H3,(H,38,45)(H,46,47)(H2,39,40,41).
What are the key properties of 3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 706.77 g/mol, XLogP of 4.25, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,8-difluoro-7-[[(5-methyl-1H-imidazol-2-yl)amino]methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10190338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).