3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C28H34N6O6S — CID 22626883

IUPAC3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNC4N=CCCN4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C28H34N6O6S/c1-16-10-17(2)25(18(3)11-16)41(39,40)33-22(27(37)38)14-31-26(36)21-15-34(4)23-12-19(6-7-20(23)24(21)35)13-32-28-29-8-5-9-30-28/h6-8,10-12,15,22,28,30,32-33H,5,9,13-14H2,1-4H3,(H,31,36)(H,37,38)
InChIKeyKNJXPLCASKSLKN-UHFFFAOYSA-N
MW582.68 g/mol
LogP1.06
Rot. Bonds10

About 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 22626883) has the molecular formula C28H34N6O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID22626883
Molecular FormulaC28H34N6O6S
Molecular Weight582.68 g/mol
Exact Mass582.23
IUPAC Name3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNC4N=CCCN4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C28H34N6O6S/c1-16-10-17(2)25(18(3)11-16)41(39,40)33-22(27(37)38)14-31-26(36)21-15-34(4)23-12-19(6-7-20(23)24(21)35)13-32-28-29-8-5-9-30-28/h6-8,10-12,15,22,28,30,32-33H,5,9,13-14H2,1-4H3,(H,31,36)(H,37,38)
InChIKeyKNJXPLCASKSLKN-UHFFFAOYSA-N
XLogP1.06
TPSA170.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 22626883) is 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNC4N=CCCN4)ccc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is KNJXPLCASKSLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6S/c1-16-10-17(2)25(18(3)11-16)41(39,40)33-22(27(37)38)14-31-26(36)21-15-34(4)23-12-19(6-7-20(23)24(21)35)13-32-28-29-8-5-9-30-28/h6-8,10-12,15,22,28,30,32-33H,5,9,13-14H2,1-4H3,(H,31,36)(H,37,38).
What are the key properties of 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 582.68 g/mol, XLogP of 1.06, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-4-oxo-7-[(1,2,5,6-tetrahydropyrimidin-2-ylamino)methyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 22626883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).