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

C30H31N5O3 — CID 57391451

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

3-amino-3-methyl-N-[(3R)-1-[[4-[2-(1,2,4-oxadiazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 57391451) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(1,2,4-oxadiazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(1,2,4-oxadiazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• PubChem CID: 57391451
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(1,2,4-oxadiazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• SMILES: CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3ncno3)cc2)C1=O
• InChI: InChI=1S/C30H31N5O3/c1-30(2,31)17-27(36)34-25-16-15-22-7-3-6-10-26(22)35(29(25)37)18-20-11-13-21(14-12-20)23-8-4-5-9-24(23)28-32-19-33-38-28/h3-14,19,25H,15-18,31H2,1-2H3,(H,34,36)/t25-/m1/s1
• InChIKey: PMTLDSLDPIWEEI-RUZDIDTESA-N
• XLogP: 4.50
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(1,2,4-oxadiazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 57391451) is 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(1,2,4-oxadiazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

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

The canonical SMILES for 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(1,2,4-oxadiazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3ncno3)cc2)C1=O.

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

The InChIKey is PMTLDSLDPIWEEI-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31N5O3/c1-30(2,31)17-27(36)34-25-16-15-22-7-3-6-10-26(22)35(29(25)37)18-20-11-13-21(14-12-20)23-8-4-5-9-24(23)28-32-19-33-38-28/h3-14,19,25H,15-18,31H2,1-2H3,(H,34,36)/t25-/m1/s1.

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

3-amino-3-methyl-N-[(3R)-1-[[4-[2-(1,2,4-oxadiazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 509.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-methyl-N-[(3R)-1-[[4-[2-(1,2,4-oxadiazol-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 57391451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).