5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid

C39H61NO3S — CID 175230928

About 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid

5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid (PubChem CID 175230928) has the molecular formula C39H61NO3S and a molecular weight of 623.99 g/mol. Its IUPAC name is 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid.

Molecular Properties

• Compound Name: 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid
• PubChem CID: 175230928
• Molecular Formula: C39H61NO3S
• Molecular Weight: 623.99 g/mol
• Exact Mass: 623.44
• IUPAC Name: 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)CC(CC(=O)O)c1cccc2c1CC[C@H](N(CCC)CCc1cccs1)C2
• InChI: InChI=1S/C39H61NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-35(41)30-33(31-39(42)43)37-22-17-19-32-29-34(23-24-38(32)37)40(26-4-2)27-25-36-21-18-28-44-36/h17-19,21-22,28,33-34H,3-16,20,23-27,29-31H2,1-2H3,(H,42,43)/t33?,34-/m0/s1
• InChIKey: JJPHXUMTGBYTPD-DNKZHYAASA-N
• XLogP: 10.56
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.99
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid?

The IUPAC name of 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid (CID 175230928) is 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid.

What is the SMILES notation for 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid?

The canonical SMILES for 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid is CCCCCCCCCCCCCCCC(=O)CC(CC(=O)O)c1cccc2c1CC[C@H](N(CCC)CCc1cccs1)C2.

What is the InChIKey of 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid?

The InChIKey is JJPHXUMTGBYTPD-DNKZHYAASA-N. The full InChI is InChI=1S/C39H61NO3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-35(41)30-33(31-39(42)43)37-22-17-19-32-29-34(23-24-38(32)37)40(26-4-2)27-25-36-21-18-28-44-36/h17-19,21-22,28,33-34H,3-16,20,23-27,29-31H2,1-2H3,(H,42,43)/t33?,34-/m0/s1.

What are the key properties of 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid?

5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid has a molecular weight of 623.99 g/mol, XLogP of 10.56, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-3-[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]icosanoic acid is sourced from PubChem (CID 175230928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).