(3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid

C34H49N3O7 — CID 165103307

About (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid

(3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid (PubChem CID 165103307) has the molecular formula C34H49N3O7 and a molecular weight of 611.78 g/mol. Its IUPAC name is (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
• PubChem CID: 165103307
• Molecular Formula: C34H49N3O7
• Molecular Weight: 611.78 g/mol
• Exact Mass: 611.36
• IUPAC Name: (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
• SMILES: CC(C)CCOCCOCCCC(=O)COc1ncc([C@H](CC(=O)O)CC(=O)CCCCc2ccc3c(n2)CCCC3)cn1
• InChI: InChI=1S/C34H49N3O7/c1-25(2)15-17-43-19-18-42-16-7-11-31(39)24-44-34-35-22-28(23-36-34)27(21-33(40)41)20-30(38)10-5-4-9-29-14-13-26-8-3-6-12-32(26)37-29/h13-14,22-23,25,27H,3-12,15-21,24H2,1-2H3,(H,40,41)/t27-/m0/s1
• InChIKey: MWVOYMMZXBLDFH-MHZLTWQESA-N
• XLogP: 5.49
• TPSA: 137.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.78
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?

The IUPAC name of (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid (CID 165103307) is (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid.

What is the SMILES notation for (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?

The canonical SMILES for (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid is CC(C)CCOCCOCCCC(=O)COc1ncc([C@H](CC(=O)O)CC(=O)CCCCc2ccc3c(n2)CCCC3)cn1.

What is the InChIKey of (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?

The InChIKey is MWVOYMMZXBLDFH-MHZLTWQESA-N. The full InChI is InChI=1S/C34H49N3O7/c1-25(2)15-17-43-19-18-42-16-7-11-31(39)24-44-34-35-22-28(23-36-34)27(21-33(40)41)20-30(38)10-5-4-9-29-14-13-26-8-3-6-12-32(26)37-29/h13-14,22-23,25,27H,3-12,15-21,24H2,1-2H3,(H,40,41)/t27-/m0/s1.

What are the key properties of (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?

(3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid has a molecular weight of 611.78 g/mol, XLogP of 5.49, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid is sourced from PubChem (CID 165103307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).