2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide

C31H33N5O4 — CID 19692358

About 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide

2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide (PubChem CID 19692358) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
• PubChem CID: 19692358
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)C(NC(=O)C(C)(C)N)CCc4ccccc43)ccc2o1
• InChI: InChI=1S/C31H33N5O4/c1-4-33-27(37)21-10-6-7-11-22(21)28-34-24-17-19(13-16-26(24)40-28)18-36-25-12-8-5-9-20(25)14-15-23(29(36)38)35-30(39)31(2,3)32/h5-13,16-17,23H,4,14-15,18,32H2,1-3H3,(H,33,37)(H,35,39)
• InChIKey: QRGGJNXPALQUMB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 130.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?

The IUPAC name of 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide (CID 19692358) is 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide.

What is the SMILES notation for 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?

The canonical SMILES for 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)C(NC(=O)C(C)(C)N)CCc4ccccc43)ccc2o1.

What is the InChIKey of 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?

The InChIKey is QRGGJNXPALQUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-4-33-27(37)21-10-6-7-11-22(21)28-34-24-17-19(13-16-26(24)40-28)18-36-25-12-8-5-9-20(25)14-15-23(29(36)38)35-30(39)31(2,3)32/h5-13,16-17,23H,4,14-15,18,32H2,1-3H3,(H,33,37)(H,35,39).

What are the key properties of 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?

2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide has a molecular weight of 539.64 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[(2-amino-2-methylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide is sourced from PubChem (CID 19692358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).