2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide

C37H40N4O4 — CID 19025583

About 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide

2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 19025583) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide
• PubChem CID: 19025583
• Molecular Formula: C37H40N4O4
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.30
• IUPAC Name: 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide
• SMILES: COc1ccc(CNC(=O)c2ccccc2-c2ccc(CN3C(=O)C(NC(=O)CC(C)(C)N)CCc4ccccc43)cc2)cc1
• InChI: InChI=1S/C37H40N4O4/c1-37(2,38)22-34(42)40-32-21-18-28-8-4-7-11-33(28)41(36(32)44)24-26-12-16-27(17-13-26)30-9-5-6-10-31(30)35(43)39-23-25-14-19-29(45-3)20-15-25/h4-17,19-20,32H,18,21-24,38H2,1-3H3,(H,39,43)(H,40,42)
• InChIKey: GUEFHGGTUUYVNJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide (CID 19025583) is 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide.

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

The canonical SMILES for 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccccc2-c2ccc(CN3C(=O)C(NC(=O)CC(C)(C)N)CCc4ccccc43)cc2)cc1.

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

The InChIKey is GUEFHGGTUUYVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4/c1-37(2,38)22-34(42)40-32-21-18-28-8-4-7-11-33(28)41(36(32)44)24-26-12-16-27(17-13-26)30-9-5-6-10-31(30)35(43)39-23-25-14-19-29(45-3)20-15-25/h4-17,19-20,32H,18,21-24,38H2,1-3H3,(H,39,43)(H,40,42).

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

2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 604.75 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 19025583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).