3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid

C29H37N3O4S — CID 176789138

About 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid

3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid (PubChem CID 176789138) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid
• PubChem CID: 176789138
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN(C)C)ccc2=O)cs1
• InChI: InChI=1S/C29H37N3O4S/c1-18(2)12-24(32-16-21(15-31(5)6)10-11-26(32)33)29(36)30-23(14-27(34)35)22-13-25(37-17-22)28-19(3)8-7-9-20(28)4/h7-11,13,16-18,23-24H,12,14-15H2,1-6H3,(H,30,36)(H,34,35)
• InChIKey: VVEXJHKONGMZSJ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid (CID 176789138) is 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid.

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

The canonical SMILES for 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid is Cc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN(C)C)ccc2=O)cs1.

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

The InChIKey is VVEXJHKONGMZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-18(2)12-24(32-16-21(15-31(5)6)10-11-26(32)33)29(36)30-23(14-27(34)35)22-13-25(37-17-22)28-19(3)8-7-9-20(28)4/h7-11,13,16-18,23-24H,12,14-15H2,1-6H3,(H,30,36)(H,34,35).

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

3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid has a molecular weight of 523.70 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]propanoic acid is sourced from PubChem (CID 176789138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).