(3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid

C36H40N2O6 — CID 135693174

About (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid

(3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 135693174) has the molecular formula C36H40N2O6 and a molecular weight of 596.72 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid
• PubChem CID: 135693174
• Molecular Formula: C36H40N2O6
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.29
• IUPAC Name: (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid
• SMILES: CCCC[C@H](C(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(OC)c(OC)c2)cc1)n1cc(C)cc(Cc2ccccc2)c1=O
• InChI: InChI=1S/C36H40N2O6/c1-5-6-12-31(38-23-24(2)19-29(36(38)42)20-25-10-8-7-9-11-25)35(41)37-30(22-34(39)40)27-15-13-26(14-16-27)28-17-18-32(43-3)33(21-28)44-4/h7-11,13-19,21,23,30-31H,5-6,12,20,22H2,1-4H3,(H,37,41)(H,39,40)/t30-,31+/m0/s1
• InChIKey: OBXLYZNVVQGYOY-IOWSJCHKSA-N
• XLogP: 6.50
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid (CID 135693174) is (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid is CCCC[C@H](C(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(OC)c(OC)c2)cc1)n1cc(C)cc(Cc2ccccc2)c1=O.

What is the InChIKey of (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid?

The InChIKey is OBXLYZNVVQGYOY-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H40N2O6/c1-5-6-12-31(38-23-24(2)19-29(36(38)42)20-25-10-8-7-9-11-25)35(41)37-30(22-34(39)40)27-15-13-26(14-16-27)28-17-18-32(43-3)33(21-28)44-4/h7-11,13-19,21,23,30-31H,5-6,12,20,22H2,1-4H3,(H,37,41)(H,39,40)/t30-,31+/m0/s1.

What are the key properties of (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid?

(3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 596.72 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 135693174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).