3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

C27H30N4O3S — CID 54170780

About 3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 54170780) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• PubChem CID: 54170780
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: 3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• SMILES: CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC=O)s2)C1=O
• InChI: InChI=1S/C27H30N4O3S/c1-27(2,28)15-25(33)30-22-13-11-18-7-3-6-10-23(18)31(26(22)34)16-19-12-14-24(35-19)20-8-4-5-9-21(20)29-17-32/h3-10,12,14,17,22H,11,13,15-16,28H2,1-2H3,(H,29,32)(H,30,33)/t22-/m1/s1
• InChIKey: OUWKFYLTKSZUBB-JOCHJYFZSA-N
• XLogP: 4.07
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 54170780) is 3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

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

The canonical SMILES for 3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC=O)s2)C1=O.

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

The InChIKey is OUWKFYLTKSZUBB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-27(2,28)15-25(33)30-22-13-11-18-7-3-6-10-23(18)31(26(22)34)16-19-12-14-24(35-19)20-8-4-5-9-21(20)29-17-32/h3-10,12,14,17,22H,11,13,15-16,28H2,1-2H3,(H,29,32)(H,30,33)/t22-/m1/s1.

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

3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 490.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3R)-1-[[5-(2-formamidophenyl)thiophen-2-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 54170780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).