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

C31H38N2O5 — CID 69043718

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

(3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propoxyphenyl)propanoic acid (PubChem CID 69043718) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propoxyphenyl)propanoic acid
• PubChem CID: 69043718
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propoxyphenyl)propanoic acid
• SMILES: CCCCC(C(=O)N[C@@H](CC(=O)O)c1cccc(OCCC)c1)n1cc(C)cc(Cc2ccccc2)c1=O
• InChI: InChI=1S/C31H38N2O5/c1-4-6-15-28(33-21-22(3)17-25(31(33)37)18-23-11-8-7-9-12-23)30(36)32-27(20-29(34)35)24-13-10-14-26(19-24)38-16-5-2/h7-14,17,19,21,27-28H,4-6,15-16,18,20H2,1-3H3,(H,32,36)(H,34,35)/t27-,28?/m0/s1
• InChIKey: ZQQWMMLQKFSJNQ-MBMZGMDYSA-N
• XLogP: 5.60
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propoxyphenyl)propanoic acid (CID 69043718) is (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propoxyphenyl)propanoic acid.

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

The canonical SMILES for (3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propoxyphenyl)propanoic acid is CCCCC(C(=O)N[C@@H](CC(=O)O)c1cccc(OCCC)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-propoxyphenyl)propanoic acid?

The InChIKey is ZQQWMMLQKFSJNQ-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-4-6-15-28(33-21-22(3)17-25(31(33)37)18-23-11-8-7-9-12-23)30(36)32-27(20-29(34)35)24-13-10-14-26(19-24)38-16-5-2/h7-14,17,19,21,27-28H,4-6,15-16,18,20H2,1-3H3,(H,32,36)(H,34,35)/t27-,28?/m0/s1.

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

(3S)-3-[2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoylamino]-3-(3-propoxyphenyl)propanoic acid has a molecular weight of 518.65 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 5 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-propoxyphenyl)propanoic acid is sourced from PubChem (CID 69043718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).