benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C36H38N4O4 — CID 22877437

About benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 22877437) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 22877437
• Molecular Formula: C36H38N4O4
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.29
• IUPAC Name: benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CN)cc2)C1=O
• InChI: InChI=1S/C36H38N4O4/c1-36(2,39-35(43)44-24-26-10-4-3-5-11-26)34(42)38-31-21-20-28-12-7-9-15-32(28)40(33(31)41)23-25-16-18-27(19-17-25)30-14-8-6-13-29(30)22-37/h3-19,31H,20-24,37H2,1-2H3,(H,38,42)(H,39,43)/t31-/m1/s1
• InChIKey: LOYGBRKXFZBROS-WJOKGBTCSA-N
• XLogP: 5.48
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 22877437) is benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CN)cc2)C1=O.

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

The InChIKey is LOYGBRKXFZBROS-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-36(2,39-35(43)44-24-26-10-4-3-5-11-26)34(42)38-31-21-20-28-12-7-9-15-32(28)40(33(31)41)23-25-16-18-27(19-17-25)30-14-8-6-13-29(30)22-37/h3-19,31H,20-24,37H2,1-2H3,(H,38,42)(H,39,43)/t31-/m1/s1.

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

benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 590.72 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22877437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).