(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid

C32H43N3O3 — CID 146174094

About (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid

(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid (PubChem CID 146174094) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
• PubChem CID: 146174094
• Molecular Formula: C32H43N3O3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cccc([C@H](CC(=O)O)NCC(CC(C)C)n2cc(CCN(C)C)ccc2=O)c1
• InChI: InChI=1S/C32H43N3O3/c1-22(2)17-28(35-21-25(13-14-30(35)36)15-16-34(5)6)20-33-29(19-31(37)38)26-11-8-12-27(18-26)32-23(3)9-7-10-24(32)4/h7-14,18,21-22,28-29,33H,15-17,19-20H2,1-6H3,(H,37,38)/t28?,29-/m0/s1
• InChIKey: UBRZZNQTPCLPLY-XIJSCUBXSA-N
• XLogP: 5.63
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid (CID 146174094) is (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid is Cc1cccc(C)c1-c1cccc([C@H](CC(=O)O)NCC(CC(C)C)n2cc(CCN(C)C)ccc2=O)c1.

What is the InChIKey of (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?

The InChIKey is UBRZZNQTPCLPLY-XIJSCUBXSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-22(2)17-28(35-21-25(13-14-30(35)36)15-16-34(5)6)20-33-29(19-31(37)38)26-11-8-12-27(18-26)32-23(3)9-7-10-24(32)4/h7-14,18,21-22,28-29,33H,15-17,19-20H2,1-6H3,(H,37,38)/t28?,29-/m0/s1.

What are the key properties of (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?

(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 517.71 g/mol, XLogP of 5.63, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 146174094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).