N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide

C28H36N4O4 — CID 22293430

About N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide

N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 22293430) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 22293430
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCN2C(=O)CCC2(Cc2ccccc2)C1
• InChI: InChI=1S/C28H36N4O4/c1-27(2,29)26(35)30-23(19-36-18-22-11-7-4-8-12-22)25(34)31-15-16-32-24(33)13-14-28(32,20-31)17-21-9-5-3-6-10-21/h3-12,23H,13-20,29H2,1-2H3,(H,30,35)
• InChIKey: BRKHCHHBZLMJFZ-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

The IUPAC name of N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide (CID 22293430) is N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide.

What is the SMILES notation for N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

The canonical SMILES for N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide is CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCN2C(=O)CCC2(Cc2ccccc2)C1.

What is the InChIKey of N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is BRKHCHHBZLMJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-27(2,29)26(35)30-23(19-36-18-22-11-7-4-8-12-22)25(34)31-15-16-32-24(33)13-14-28(32,20-31)17-21-9-5-3-6-10-21/h3-12,23H,13-20,29H2,1-2H3,(H,30,35).

What are the key properties of N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 492.62 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 22293430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).