N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride

C28H34ClFN4O4 — CID 139833231

About N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride

N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride (PubChem CID 139833231) has the molecular formula C28H34ClFN4O4 and a molecular weight of 545.06 g/mol. Its IUPAC name is N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride
• PubChem CID: 139833231
• Molecular Formula: C28H34ClFN4O4
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCN2C=CC(=O)[C@]2(Cc2ccc(F)cc2)C1.Cl
• InChI: InChI=1S/C28H33FN4O4.ClH/c1-27(2,30)26(36)31-23(18-37-17-21-6-4-3-5-7-21)25(35)32-14-15-33-13-12-24(34)28(33,19-32)16-20-8-10-22(29)11-9-20;/h3-13,23H,14-19,30H2,1-2H3,(H,31,36);1H/t23-,28+;/m1./s1
• InChIKey: WAQYTKYQVDYUDL-OIVRKFCVSA-N
• XLogP: 2.21
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride?

The IUPAC name of N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride (CID 139833231) is N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride.

What is the SMILES notation for N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride?

The canonical SMILES for N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCN2C=CC(=O)[C@]2(Cc2ccc(F)cc2)C1.Cl.

What is the InChIKey of N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride?

The InChIKey is WAQYTKYQVDYUDL-OIVRKFCVSA-N. The full InChI is InChI=1S/C28H33FN4O4.ClH/c1-27(2,30)26(36)31-23(18-37-17-21-6-4-3-5-7-21)25(35)32-14-15-33-13-12-24(34)28(33,19-32)16-20-8-10-22(29)11-9-20;/h3-13,23H,14-19,30H2,1-2H3,(H,31,36);1H/t23-,28+;/m1./s1.

What are the key properties of N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride?

N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride has a molecular weight of 545.06 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(8aS)-8a-[(4-fluorophenyl)methyl]-8-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 139833231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).