[4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

C38H35FNO6P — CID 71103539

About [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

[4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 71103539) has the molecular formula C38H35FNO6P and a molecular weight of 651.67 g/mol. Its IUPAC name is [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• PubChem CID: 71103539
• Molecular Formula: C38H35FNO6P
• Molecular Weight: 651.67 g/mol
• Exact Mass: 651.22
• IUPAC Name: [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• SMILES: O=C1C[C@@H](CCC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C38H35FNO6P/c39-31-16-9-28(10-17-31)35(41)8-4-7-30-24-37(43)40(32-18-11-26(12-19-32)25-5-2-1-3-6-25)38(30)34-22-15-29(23-36(34)42)27-13-20-33(21-14-27)47(44,45)46/h1-3,5-6,9-23,30,35,38,41-42H,4,7-8,24H2,(H2,44,45,46)/t30-,35+,38+/m1/s1
• InChIKey: CXSXXWMDDNQLKM-YGJQKXBCSA-N
• XLogP: 7.67
• TPSA: 118.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.67
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The IUPAC name of [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 71103539) is [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

What is the SMILES notation for [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The canonical SMILES for [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is O=C1C[C@@H](CCC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The InChIKey is CXSXXWMDDNQLKM-YGJQKXBCSA-N. The full InChI is InChI=1S/C38H35FNO6P/c39-31-16-9-28(10-17-31)35(41)8-4-7-30-24-37(43)40(32-18-11-26(12-19-32)25-5-2-1-3-6-25)38(30)34-22-15-29(23-36(34)42)27-13-20-33(21-14-27)47(44,45)46/h1-3,5-6,9-23,30,35,38,41-42H,4,7-8,24H2,(H2,44,45,46)/t30-,35+,38+/m1/s1.

What are the key properties of [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

[4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 651.67 g/mol, XLogP of 7.67, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(2S,3R)-3-[(4S)-4-(4-fluorophenyl)-4-hydroxybutyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 71103539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).