2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid

C35H36F3N3O4 — CID 68750398

IUPAC2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid
SMILESCc1c(CC(C)C(=O)O)cccc1NC(=O)C(CC(C)CC(F)(F)F)c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1
InChIInChI=1S/C35H36F3N3O4/c1-22(20-35(36,37)38)18-29(33(43)39-30-11-7-10-28(24(30)3)19-23(2)34(44)45)26-14-12-25(13-15-26)21-41-32(42)17-16-31(40-41)27-8-5-4-6-9-27/h4-17,22-23,29H,18-21H2,1-3H3,(H,39,43)(H,44,45)
InChIKeyFEIKLXDPSDJUBW-UHFFFAOYSA-N
MW619.68 g/mol
LogP7.23
Rot. Bonds12

About 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid

2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid (PubChem CID 68750398) has the molecular formula C35H36F3N3O4 and a molecular weight of 619.68 g/mol. Its IUPAC name is 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid
PubChem CID68750398
Molecular FormulaC35H36F3N3O4
Molecular Weight619.68 g/mol
Exact Mass619.27
IUPAC Name2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid
SMILESCc1c(CC(C)C(=O)O)cccc1NC(=O)C(CC(C)CC(F)(F)F)c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1
InChIInChI=1S/C35H36F3N3O4/c1-22(20-35(36,37)38)18-29(33(43)39-30-11-7-10-28(24(30)3)19-23(2)34(44)45)26-14-12-25(13-15-26)21-41-32(42)17-16-31(40-41)27-8-5-4-6-9-27/h4-17,22-23,29H,18-21H2,1-3H3,(H,39,43)(H,44,45)
InChIKeyFEIKLXDPSDJUBW-UHFFFAOYSA-N
XLogP7.23
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid (CID 68750398) is 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid is Cc1c(CC(C)C(=O)O)cccc1NC(=O)C(CC(C)CC(F)(F)F)c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1.
What is the InChIKey of 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid?
The InChIKey is FEIKLXDPSDJUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O4/c1-22(20-35(36,37)38)18-29(33(43)39-30-11-7-10-28(24(30)3)19-23(2)34(44)45)26-14-12-25(13-15-26)21-41-32(42)17-16-31(40-41)27-8-5-4-6-9-27/h4-17,22-23,29H,18-21H2,1-3H3,(H,39,43)(H,44,45).
What are the key properties of 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid?
2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid has a molecular weight of 619.68 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-methyl-3-[[6,6,6-trifluoro-4-methyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]hexanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 68750398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).