N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide

C31H27FN2O5 — CID 58343255

About N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide (PubChem CID 58343255) has the molecular formula C31H27FN2O5 and a molecular weight of 526.56 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide
• PubChem CID: 58343255
• Molecular Formula: C31H27FN2O5
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.19
• IUPAC Name: N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CCc3ccc(F)cc3)cc2)cc1)C(=O)CO
• InChI: InChI=1S/C31H27FN2O5/c1-21(36)30(28(37)20-35)34-31(39)25-13-6-22(7-14-25)4-2-3-5-23-10-17-27(18-11-23)33-29(38)19-12-24-8-15-26(32)16-9-24/h6-11,13-18,21,30,35-36H,12,19-20H2,1H3,(H,33,38)(H,34,39)/t21-,30+/m1/s1
• InChIKey: SVYFWRVKFFMDIK-DFXYEROKSA-N
• XLogP: 2.84
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide?

The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide (CID 58343255) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide.

What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide?

The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CCc3ccc(F)cc3)cc2)cc1)C(=O)CO.

What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide?

The InChIKey is SVYFWRVKFFMDIK-DFXYEROKSA-N. The full InChI is InChI=1S/C31H27FN2O5/c1-21(36)30(28(37)20-35)34-31(39)25-13-6-22(7-14-25)4-2-3-5-23-10-17-27(18-11-23)33-29(38)19-12-24-8-15-26(32)16-9-24/h6-11,13-18,21,30,35-36H,12,19-20H2,1H3,(H,33,38)(H,34,39)/t21-,30+/m1/s1.

What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide?

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 526.56 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-[3-(4-fluorophenyl)propanoylamino]phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 58343255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).