3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

C28H32N4O4S — CID 15293945

About 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 15293945) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• PubChem CID: 15293945
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• SMILES: CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O
• InChI: InChI=1S/C28H32N4O4S/c1-28(2,29)17-26(33)31-23-16-15-21-7-3-5-9-24(21)32(27(23)34)18-19-11-13-20(14-12-19)22-8-4-6-10-25(22)37(30,35)36/h3-14,23H,15-18,29H2,1-2H3,(H,31,33)(H2,30,35,36)/t23-/m1/s1
• InChIKey: BGSAKJBPHFQHBN-HSZRJFAPSA-N
• XLogP: 3.09
• TPSA: 135.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

The IUPAC name of 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 15293945) is 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

What is the SMILES notation for 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

The canonical SMILES for 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O.

What is the InChIKey of 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

The InChIKey is BGSAKJBPHFQHBN-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-28(2,29)17-26(33)31-23-16-15-21-7-3-5-9-24(21)32(27(23)34)18-19-11-13-20(14-12-19)22-8-4-6-10-25(22)37(30,35)36/h3-14,23H,15-18,29H2,1-2H3,(H,31,33)(H2,30,35,36)/t23-/m1/s1.

What are the key properties of 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 520.66 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 15293945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).