N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide

C27H30N4O5 — CID 87199606

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide (PubChem CID 87199606) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide
• PubChem CID: 87199606
• Molecular Formula: C27H30N4O5
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.22
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CNCCc3ccccc3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C27H30N4O5/c1-18(32)25(27(35)31-36)30-26(34)22-9-7-20(8-10-22)21-11-13-23(14-12-21)29-24(33)17-28-16-15-19-5-3-2-4-6-19/h2-14,18,25,28,32,36H,15-17H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t18-,25+/m1/s1
• InChIKey: UFSRBRPFOZLPQT-CJAUYULYSA-N
• XLogP: 2.11
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide (CID 87199606) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CNCCc3ccccc3)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide?

The InChIKey is UFSRBRPFOZLPQT-CJAUYULYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-18(32)25(27(35)31-36)30-26(34)22-9-7-20(8-10-22)21-11-13-23(14-12-21)29-24(33)17-28-16-15-19-5-3-2-4-6-19/h2-14,18,25,28,32,36H,15-17H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t18-,25+/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide?

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide has a molecular weight of 490.56 g/mol, XLogP of 2.11, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 87199606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).