(2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide

C28H48N4O5S — CID 86757190

About (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide

(2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide (PubChem CID 86757190) has the molecular formula C28H48N4O5S and a molecular weight of 552.78 g/mol. Its IUPAC name is (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide
• PubChem CID: 86757190
• Molecular Formula: C28H48N4O5S
• Molecular Weight: 552.78 g/mol
• Exact Mass: 552.33
• IUPAC Name: (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide
• SMILES: CCN(CC)CCCS(=O)(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NO
• InChI: InChI=1S/C28H48N4O5S/c1-7-31(8-2)18-13-19-38(36,37)32(21-23(5)6)29-27(33)26(20-22(3)4)25(28(34)30-35)17-12-16-24-14-10-9-11-15-24/h9-12,14-16,22-23,25-26,35H,7-8,13,17-21H2,1-6H3,(H,29,33)(H,30,34)/b16-12+/t25-,26+/m0/s1
• InChIKey: YSIPJMKYEZKXDW-JVNWAFCKSA-N
• XLogP: 3.92
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.78
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide?

The IUPAC name of (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide (CID 86757190) is (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide.

What is the SMILES notation for (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide?

The canonical SMILES for (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide is CCN(CC)CCCS(=O)(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NO.

What is the InChIKey of (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide?

The InChIKey is YSIPJMKYEZKXDW-JVNWAFCKSA-N. The full InChI is InChI=1S/C28H48N4O5S/c1-7-31(8-2)18-13-19-38(36,37)32(21-23(5)6)29-27(33)26(20-22(3)4)25(28(34)30-35)17-12-16-24-14-10-9-11-15-24/h9-12,14-16,22-23,25-26,35H,7-8,13,17-21H2,1-6H3,(H,29,33)(H,30,34)/b16-12+/t25-,26+/m0/s1.

What are the key properties of (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide?

(2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide has a molecular weight of 552.78 g/mol, XLogP of 3.92, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide is sourced from PubChem (CID 86757190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).