3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid

C32H41N3O4 — CID 139580007

IUPAC3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(C(CC(=O)O)NC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1
InChIInChI=1S/C32H41N3O4/c1-21(2)17-28(35-16-14-24(18-29(35)36)13-15-34(5)6)32(39)33-27(20-30(37)38)25-11-8-12-26(19-25)31-22(3)9-7-10-23(31)4/h7-12,14,16,18-19,21,27-28H,13,15,17,20H2,1-6H3,(H,33,39)(H,37,38)
InChIKeyNPEWHWQGQXTJFD-UHFFFAOYSA-N
MW531.70 g/mol
LogP5.16
Rot. Bonds12

About 3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid

3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid (PubChem CID 139580007) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
PubChem CID139580007
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Name3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(C(CC(=O)O)NC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1
InChIInChI=1S/C32H41N3O4/c1-21(2)17-28(35-16-14-24(18-29(35)36)13-15-34(5)6)32(39)33-27(20-30(37)38)25-11-8-12-26(19-25)31-22(3)9-7-10-23(31)4/h7-12,14,16,18-19,21,27-28H,13,15,17,20H2,1-6H3,(H,33,39)(H,37,38)
InChIKeyNPEWHWQGQXTJFD-UHFFFAOYSA-N
XLogP5.16
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid (CID 139580007) is 3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid is Cc1cccc(C)c1-c1cccc(C(CC(=O)O)NC(=O)C(CC(C)C)n2ccc(CCN(C)C)cc2=O)c1.
What is the InChIKey of 3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
The InChIKey is NPEWHWQGQXTJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-21(2)17-28(35-16-14-24(18-29(35)36)13-15-34(5)6)32(39)33-27(20-30(37)38)25-11-8-12-26(19-25)31-22(3)9-7-10-23(31)4/h7-12,14,16,18-19,21,27-28H,13,15,17,20H2,1-6H3,(H,33,39)(H,37,38).
What are the key properties of 3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 531.70 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 139580007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).