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

C37H33FNO6P — CID 143652024

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

[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 143652024) has the molecular formula C37H33FNO6P and a molecular weight of 637.64 g/mol. Its IUPAC name is [4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• PubChem CID: 143652024
• Molecular Formula: C37H33FNO6P
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.20
• IUPAC Name: [4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• SMILES: O=C1C[C@@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2O)N1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C37H33FNO6P/c38-30-14-6-27(7-15-30)34(40)21-13-29-23-36(42)39(31-16-8-25(9-17-31)24-4-2-1-3-5-24)37(29)33-20-12-28(22-35(33)41)26-10-18-32(19-11-26)46(43,44)45/h1-12,14-20,22,29,34,37,40-41H,13,21,23H2,(H2,43,44,45)/t29-,34+,37+/m1/s1
• InChIKey: JMBKGIOPCVFIBB-JXEPBLNCSA-N
• XLogP: 7.28
• TPSA: 118.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	7.28
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-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The IUPAC name of [4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 143652024) is [4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

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

The canonical SMILES for [4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is O=C1C[C@@H](CC[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-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The InChIKey is JMBKGIOPCVFIBB-JXEPBLNCSA-N. The full InChI is InChI=1S/C37H33FNO6P/c38-30-14-6-27(7-15-30)34(40)21-13-29-23-36(42)39(31-16-8-25(9-17-31)24-4-2-1-3-5-24)37(29)33-20-12-28(22-35(33)41)26-10-18-32(19-11-26)46(43,44)45/h1-12,14-20,22,29,34,37,40-41H,13,21,23H2,(H2,43,44,45)/t29-,34+,37+/m1/s1.

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

[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 637.64 g/mol, XLogP of 7.28, 9 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-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 143652024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).