(2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C32H44N2O4 — CID 159346890

About (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159346890) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 159346890
• Molecular Formula: C32H44N2O4
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.33
• IUPAC Name: (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC1(C)CCC(c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)OC1
• InChI: InChI=1S/C32H44N2O4/c1-32(2)18-16-29(38-22-32)26-11-4-5-12-27(26)30(31(35)36)34-19-17-25(21-34)37-20-8-7-10-24-15-14-23-9-3-6-13-28(23)33-24/h4-5,11-12,14-15,25,29-30H,3,6-10,13,16-22H2,1-2H3,(H,35,36)/t25-,29?,30+/m1/s1
• InChIKey: LOGXYVYMLFCWMC-POFKQXDPSA-N
• XLogP: 6.08
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 159346890) is (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1(C)CCC(c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)OC1.

What is the InChIKey of (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is LOGXYVYMLFCWMC-POFKQXDPSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-32(2)18-16-29(38-22-32)26-11-4-5-12-27(26)30(31(35)36)34-19-17-25(21-34)37-20-8-7-10-24-15-14-23-9-3-6-13-28(23)33-24/h4-5,11-12,14-15,25,29-30H,3,6-10,13,16-22H2,1-2H3,(H,35,36)/t25-,29?,30+/m1/s1.

What are the key properties of (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

(2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 520.71 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(5,5-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159346890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).