3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide

C34H38N6O4 — CID 22854450

About 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide

3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide (PubChem CID 22854450) has the molecular formula C34H38N6O4 and a molecular weight of 594.72 g/mol. Its IUPAC name is 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide
• PubChem CID: 22854450
• Molecular Formula: C34H38N6O4
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.30
• IUPAC Name: 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide
• SMILES: CNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NCc3cnco3)CCc3ccccc32)cc1
• InChI: InChI=1S/C34H38N6O4/c1-34(2,37-20-26-19-36-22-44-26)18-31(41)38-29-17-16-25-8-4-7-11-30(25)40(32(29)42)21-23-12-14-24(15-13-23)27-9-5-6-10-28(27)39-33(43)35-3/h4-15,19,22,29,37H,16-18,20-21H2,1-3H3,(H,38,41)(H2,35,39,43)/t29-/m1/s1
• InChIKey: JPQFUZZBDGKAAU-GDLZYMKVSA-N
• XLogP: 5.02
• TPSA: 128.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide?

The IUPAC name of 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide (CID 22854450) is 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide.

What is the SMILES notation for 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide?

The canonical SMILES for 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide is CNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NCc3cnco3)CCc3ccccc32)cc1.

What is the InChIKey of 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide?

The InChIKey is JPQFUZZBDGKAAU-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H38N6O4/c1-34(2,37-20-26-19-36-22-44-26)18-31(41)38-29-17-16-25-8-4-7-11-30(25)40(32(29)42)21-23-12-14-24(15-13-23)27-9-5-6-10-28(27)39-33(43)35-3/h4-15,19,22,29,37H,16-18,20-21H2,1-3H3,(H,38,41)(H2,35,39,43)/t29-/m1/s1.

What are the key properties of 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide?

3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide has a molecular weight of 594.72 g/mol, XLogP of 5.02, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide is sourced from PubChem (CID 22854450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).