2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide

C31H34F3N5O3 — CID 22877263

About 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide

2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 22877263) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
• PubChem CID: 22877263
• Molecular Formula: C31H34F3N5O3
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.26
• IUPAC Name: 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
• SMILES: CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3cc(C(F)(F)F)ccc32)cc1
• InChI: InChI=1S/C31H34F3N5O3/c1-30(2,35)28(41)38-25-14-12-21-16-23(31(32,33)34)13-15-26(21)39(27(25)40)18-19-8-10-20(11-9-19)24-7-5-4-6-22(24)17-37-29(42)36-3/h4-11,13,15-16,25H,12,14,17-18,35H2,1-3H3,(H,38,41)(H2,36,37,42)/t25-/m1/s1
• InChIKey: KPXUQZKGYLYVHH-RUZDIDTESA-N
• XLogP: 4.50
• TPSA: 116.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?

The IUPAC name of 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 22877263) is 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

What is the SMILES notation for 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?

The canonical SMILES for 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3cc(C(F)(F)F)ccc32)cc1.

What is the InChIKey of 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?

The InChIKey is KPXUQZKGYLYVHH-RUZDIDTESA-N. The full InChI is InChI=1S/C31H34F3N5O3/c1-30(2,35)28(41)38-25-14-12-21-16-23(31(32,33)34)13-15-26(21)39(27(25)40)18-19-8-10-20(11-9-19)24-7-5-4-6-22(24)17-37-29(42)36-3/h4-11,13,15-16,25H,12,14,17-18,35H2,1-3H3,(H,38,41)(H2,36,37,42)/t25-/m1/s1.

What are the key properties of 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?

2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 581.64 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 22877263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).