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

C34H34F2N6O6S — CID 10212128

IUPAC3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)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[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C34H34F2N6O6S/c1-19-13-20(2)31(21(3)14-19)49(47,48)41-27(33(45)46)17-39-32(44)25-18-42(12-9-22-7-5-4-6-8-22)29-23(30(25)43)15-26(35)24(28(29)36)16-40-34-37-10-11-38-34/h4-8,10-11,13-15,18,27,41H,9,12,16-17H2,1-3H3,(H,39,44)(H,45,46)(H2,37,38,40)
InChIKeyATQKNOJYCBJONJ-UHFFFAOYSA-N
MW692.75 g/mol
LogP3.94
Rot. Bonds13

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

3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 10212128) has the molecular formula C34H34F2N6O6S and a molecular weight of 692.75 g/mol. Its IUPAC name is 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)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-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID10212128
Molecular FormulaC34H34F2N6O6S
Molecular Weight692.75 g/mol
Exact Mass692.22
IUPAC Name3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)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[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C34H34F2N6O6S/c1-19-13-20(2)31(21(3)14-19)49(47,48)41-27(33(45)46)17-39-32(44)25-18-42(12-9-22-7-5-4-6-8-22)29-23(30(25)43)15-26(35)24(28(29)36)16-40-34-37-10-11-38-34/h4-8,10-11,13-15,18,27,41H,9,12,16-17H2,1-3H3,(H,39,44)(H,45,46)(H2,37,38,40)
InChIKeyATQKNOJYCBJONJ-UHFFFAOYSA-N
XLogP3.94
TPSA175.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.75
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)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-[(1H-imidazol-2-ylamino)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-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 10212128) is 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)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-[(1H-imidazol-2-ylamino)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-[(1H-imidazol-2-ylamino)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[nH]4)c(F)cc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is ATQKNOJYCBJONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O6S/c1-19-13-20(2)31(21(3)14-19)49(47,48)41-27(33(45)46)17-39-32(44)25-18-42(12-9-22-7-5-4-6-8-22)29-23(30(25)43)15-26(35)24(28(29)36)16-40-34-37-10-11-38-34/h4-8,10-11,13-15,18,27,41H,9,12,16-17H2,1-3H3,(H,39,44)(H,45,46)(H2,37,38,40).
What are the key properties of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 692.75 g/mol, XLogP of 3.94, 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-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10212128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).