6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid

C32H33FN2O6 — CID 24999341

IUPAC6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid
SMILESCC(C)C1(C(=O)Nc2ccccc2)C(=O)N(CCC(O)CC(O)C(=O)O)C(c2ccc(F)cc2)=C1c1ccccc1
InChIInChI=1S/C32H33FN2O6/c1-20(2)32(30(40)34-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)28(22-13-15-23(33)16-14-22)35(31(32)41)18-17-25(36)19-26(37)29(38)39/h3-16,20,25-26,36-37H,17-19H2,1-2H3,(H,34,40)(H,38,39)
InChIKeyKXMGHDOIUXCSDK-UHFFFAOYSA-N
MW560.62 g/mol
LogP4.40
Rot. Bonds11

About 6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid

6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid (PubChem CID 24999341) has the molecular formula C32H33FN2O6 and a molecular weight of 560.62 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid
PubChem CID24999341
Molecular FormulaC32H33FN2O6
Molecular Weight560.62 g/mol
Exact Mass560.23
IUPAC Name6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid
SMILESCC(C)C1(C(=O)Nc2ccccc2)C(=O)N(CCC(O)CC(O)C(=O)O)C(c2ccc(F)cc2)=C1c1ccccc1
InChIInChI=1S/C32H33FN2O6/c1-20(2)32(30(40)34-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)28(22-13-15-23(33)16-14-22)35(31(32)41)18-17-25(36)19-26(37)29(38)39/h3-16,20,25-26,36-37H,17-19H2,1-2H3,(H,34,40)(H,38,39)
InChIKeyKXMGHDOIUXCSDK-UHFFFAOYSA-N
XLogP4.40
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid?
The IUPAC name of 6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid (CID 24999341) is 6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid?
The canonical SMILES for 6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid is CC(C)C1(C(=O)Nc2ccccc2)C(=O)N(CCC(O)CC(O)C(=O)O)C(c2ccc(F)cc2)=C1c1ccccc1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid?
The InChIKey is KXMGHDOIUXCSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O6/c1-20(2)32(30(40)34-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)28(22-13-15-23(33)16-14-22)35(31(32)41)18-17-25(36)19-26(37)29(38)39/h3-16,20,25-26,36-37H,17-19H2,1-2H3,(H,34,40)(H,38,39).
What are the key properties of 6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid?
6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid has a molecular weight of 560.62 g/mol, XLogP of 4.40, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-2,4-dihydroxyhexanoic acid is sourced from PubChem (CID 24999341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).