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

C33H40N4O3 — CID 57323390

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

N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 57323390) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• PubChem CID: 57323390
• Molecular Formula: C33H40N4O3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.31
• IUPAC Name: N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• SMILES: CCC(C)(C)NC(=O)CN1C(=O)C(NC(=O)Nc2ccc(C)cc2)CC(c2ccc(C)cc2)c2ccc(C)cc21
• InChI: InChI=1S/C33H40N4O3/c1-7-33(5,6)36-30(38)20-37-29-18-23(4)12-17-26(29)27(24-13-8-21(2)9-14-24)19-28(31(37)39)35-32(40)34-25-15-10-22(3)11-16-25/h8-18,27-28H,7,19-20H2,1-6H3,(H,36,38)(H2,34,35,40)
• InChIKey: RASDDTDJZPGVQD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 57323390) is N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

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

The canonical SMILES for N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is CCC(C)(C)NC(=O)CN1C(=O)C(NC(=O)Nc2ccc(C)cc2)CC(c2ccc(C)cc2)c2ccc(C)cc21.

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

The InChIKey is RASDDTDJZPGVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-7-33(5,6)36-30(38)20-37-29-18-23(4)12-17-26(29)27(24-13-8-21(2)9-14-24)19-28(31(37)39)35-32(40)34-25-15-10-22(3)11-16-25/h8-18,27-28H,7,19-20H2,1-6H3,(H,36,38)(H2,34,35,40).

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

N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 540.71 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylbutan-2-yl)-2-[8-methyl-5-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 57323390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).