4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide

C28H32N4O4S — CID 11466533

About 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide

4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide (PubChem CID 11466533) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide
• PubChem CID: 11466533
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide
• SMILES: CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C28H32N4O4S/c1-32(2)24-16-12-22(13-17-24)27(34)30-25(19-37-18-6-9-26(33)31-36)28(35)29-23-14-10-21(11-15-23)20-7-4-3-5-8-20/h3-5,7-8,10-17,25,36H,6,9,18-19H2,1-2H3,(H,29,35)(H,30,34)(H,31,33)/t25-/m0/s1
• InChIKey: GCKJYGRBLUDRMY-VWLOTQADSA-N
• XLogP: 4.18
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
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 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide?

The IUPAC name of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide (CID 11466533) is 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide.

What is the SMILES notation for 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide?

The canonical SMILES for 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide is CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide?

The InChIKey is GCKJYGRBLUDRMY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-32(2)24-16-12-22(13-17-24)27(34)30-25(19-37-18-6-9-26(33)31-36)28(35)29-23-14-10-21(11-15-23)20-7-4-3-5-8-20/h3-5,7-8,10-17,25,36H,6,9,18-19H2,1-2H3,(H,29,35)(H,30,34)(H,31,33)/t25-/m0/s1.

What are the key properties of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide?

4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide has a molecular weight of 520.66 g/mol, XLogP of 4.18, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide is sourced from PubChem (CID 11466533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).