(3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid

C32H40N2O4 — CID 10208015

About (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid

(3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 10208015) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid
• PubChem CID: 10208015
• Molecular Formula: C32H40N2O4
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.30
• IUPAC Name: (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid
• SMILES: CCCCC(C(=O)N[C@@H](CC(=O)O)c1cccc(CC(C)C)c1)n1cc(C)cc(Cc2ccccc2)c1=O
• InChI: InChI=1S/C32H40N2O4/c1-5-6-15-29(34-21-23(4)17-27(32(34)38)18-24-11-8-7-9-12-24)31(37)33-28(20-30(35)36)26-14-10-13-25(19-26)16-22(2)3/h7-14,17,19,21-22,28-29H,5-6,15-16,18,20H2,1-4H3,(H,33,37)(H,35,36)/t28-,29?/m0/s1
• InChIKey: FSTJAVUFRDSGOZ-XLTVJXRZSA-N
• XLogP: 6.01
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid (CID 10208015) is (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid is CCCCC(C(=O)N[C@@H](CC(=O)O)c1cccc(CC(C)C)c1)n1cc(C)cc(Cc2ccccc2)c1=O.

What is the InChIKey of (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid?

The InChIKey is FSTJAVUFRDSGOZ-XLTVJXRZSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-5-6-15-29(34-21-23(4)17-27(32(34)38)18-24-11-8-7-9-12-24)31(37)33-28(20-30(35)36)26-14-10-13-25(19-26)16-22(2)3/h7-14,17,19,21-22,28-29H,5-6,15-16,18,20H2,1-4H3,(H,33,37)(H,35,36)/t28-,29?/m0/s1.

What are the key properties of (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid?

(3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 516.68 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-[3-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 10208015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).