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

C31H36N4O3 — CID 19430651

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

2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide (PubChem CID 19430651) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide
• PubChem CID: 19430651
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccccc1-c1ccc(CN2Cc3ccccc3CC(NC(=O)CC(C)(C)N)C2=O)cc1
• InChI: InChI=1S/C31H36N4O3/c1-4-33-29(37)26-12-8-7-11-25(26)22-15-13-21(14-16-22)19-35-20-24-10-6-5-9-23(24)17-27(30(35)38)34-28(36)18-31(2,3)32/h5-16,27H,4,17-20,32H2,1-3H3,(H,33,37)(H,34,36)
• InChIKey: IANZRDHXAFOSGG-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide (CID 19430651) is 2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide.

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

The canonical SMILES for 2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1ccc(CN2Cc3ccccc3CC(NC(=O)CC(C)(C)N)C2=O)cc1.

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

The InChIKey is IANZRDHXAFOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-4-33-29(37)26-12-8-7-11-25(26)22-15-13-21(14-16-22)19-35-20-24-10-6-5-9-23(24)17-27(30(35)38)34-28(36)18-31(2,3)32/h5-16,27H,4,17-20,32H2,1-3H3,(H,33,37)(H,34,36).

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

2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide has a molecular weight of 512.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide is sourced from PubChem (CID 19430651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).