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

C33H39N3O4 — CID 67811559

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

tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate (PubChem CID 67811559) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
• PubChem CID: 67811559
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
• SMILES: CC(C)(N)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)C1=O
• InChI: InChI=1S/C33H39N3O4/c1-32(2,3)40-31(39)26-12-8-7-11-25(26)23-16-14-22(15-17-23)21-36-28-13-9-6-10-24(28)18-19-27(30(36)38)35-29(37)20-33(4,5)34/h6-17,27H,18-21,34H2,1-5H3,(H,35,37)
• InChIKey: GVBHVZRRNUASCY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate (CID 67811559) is tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate.

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

The canonical SMILES for tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate is CC(C)(N)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)C1=O.

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

The InChIKey is GVBHVZRRNUASCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-32(2,3)40-31(39)26-12-8-7-11-25(26)23-16-14-22(15-17-23)21-36-28-13-9-6-10-24(28)18-19-27(30(36)38)35-29(37)20-33(4,5)34/h6-17,27H,18-21,34H2,1-5H3,(H,35,37).

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

tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate has a molecular weight of 541.69 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67811559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).