methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate

C32H41N3O4 — CID 175092496

About methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate

methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate (PubChem CID 175092496) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
• PubChem CID: 175092496
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate
• SMILES: COC(=O)CC(NC(=O)C(CC(C)C)n1cc(CN(C)C)ccc1=O)c1cccc(-c2c(C)cccc2C)c1
• InChI: InChI=1S/C32H41N3O4/c1-21(2)16-28(35-20-24(19-34(5)6)14-15-29(35)36)32(38)33-27(18-30(37)39-7)25-12-9-13-26(17-25)31-22(3)10-8-11-23(31)4/h8-15,17,20-21,27-28H,16,18-19H2,1-7H3,(H,33,38)
• InChIKey: TXURIHHBZRUDRK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

The IUPAC name of methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate (CID 175092496) is methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate.

What is the SMILES notation for methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

The canonical SMILES for methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate is COC(=O)CC(NC(=O)C(CC(C)C)n1cc(CN(C)C)ccc1=O)c1cccc(-c2c(C)cccc2C)c1.

What is the InChIKey of methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

The InChIKey is TXURIHHBZRUDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-21(2)16-28(35-20-24(19-34(5)6)14-15-29(35)36)32(38)33-27(18-30(37)39-7)25-12-9-13-26(17-25)31-22(3)10-8-11-23(31)4/h8-15,17,20-21,27-28H,16,18-19H2,1-7H3,(H,33,38).

What are the key properties of methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate?

methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate has a molecular weight of 531.70 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate is sourced from PubChem (CID 175092496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).