N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide

C28H24FN5O4 — CID 59697217

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide (PubChem CID 59697217) has the molecular formula C28H24FN5O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
• PubChem CID: 59697217
• Molecular Formula: C28H24FN5O4
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
• SMILES: NC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNc3ccccc3F)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C28H24FN5O4/c29-23-7-3-4-8-24(23)31-18-26(35)32-22-15-11-20(12-16-22)6-2-1-5-19-9-13-21(14-10-19)27(36)33-25(17-30)28(37)34-38/h3-4,7-16,25,31,38H,17-18,30H2,(H,32,35)(H,33,36)(H,34,37)/t25-/m0/s1
• InChIKey: WVZQVQOCTGWWKI-VWLOTQADSA-N
• XLogP: 1.84
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide (CID 59697217) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide is NC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)CNc3ccccc3F)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide?

The InChIKey is WVZQVQOCTGWWKI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24FN5O4/c29-23-7-3-4-8-24(23)31-18-26(35)32-22-15-11-20(12-16-22)6-2-1-5-19-9-13-21(14-10-19)27(36)33-25(17-30)28(37)34-38/h3-4,7-16,25,31,38H,17-18,30H2,(H,32,35)(H,33,36)(H,34,37)/t25-/m0/s1.

What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide?

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 513.53 g/mol, XLogP of 1.84, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59697217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).