N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C31H36N4O3 — CID 54080272

About N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 54080272) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• PubChem CID: 54080272
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• SMILES: Cc1cccc(NC(=O)NC2CC(c3ccccc3)c3ccc(C)cc3N(CC(=O)NC(C)(C)C)C2=O)c1
• InChI: InChI=1S/C31H36N4O3/c1-20-10-9-13-23(16-20)32-30(38)33-26-18-25(22-11-7-6-8-12-22)24-15-14-21(2)17-27(24)35(29(26)37)19-28(36)34-31(3,4)5/h6-17,25-26H,18-19H2,1-5H3,(H,34,36)(H2,32,33,38)
• InChIKey: MMPOEKYHUIBJHH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The IUPAC name of N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 54080272) is N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

What is the SMILES notation for N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The canonical SMILES for N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is Cc1cccc(NC(=O)NC2CC(c3ccccc3)c3ccc(C)cc3N(CC(=O)NC(C)(C)C)C2=O)c1.

What is the InChIKey of N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The InChIKey is MMPOEKYHUIBJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-20-10-9-13-23(16-20)32-30(38)33-26-18-25(22-11-7-6-8-12-22)24-15-14-21(2)17-27(24)35(29(26)37)19-28(36)34-31(3,4)5/h6-17,25-26H,18-19H2,1-5H3,(H,34,36)(H2,32,33,38).

What are the key properties of N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 512.65 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 54080272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).