1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one

C36H48F2N8O8 — CID 178020132

About 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one

1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one (PubChem CID 178020132) has the molecular formula C36H48F2N8O8 and a molecular weight of 758.82 g/mol. Its IUPAC name is 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one
• PubChem CID: 178020132
• Molecular Formula: C36H48F2N8O8
• Molecular Weight: 758.82 g/mol
• Exact Mass: 758.36
• IUPAC Name: 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one
• SMILES: CC(=O)N1Cc2cccc(CN(N)/C=C(\N)CO)c2C1.CC1CCC(=O)N1.Cc1ccc(CNC(=O)C(=O)C2CC(F)(F)CN2C(=O)CNC=O)cc1O
• InChI: InChI=1S/C17H19F2N3O5.C14H20N4O2.C5H9NO/c1-10-2-3-11(4-13(10)24)6-21-16(27)15(26)12-5-17(18,19)8-22(12)14(25)7-20-9-23;1-10(20)17-5-11-3-2-4-12(14(11)8-17)6-18(16)7-13(15)9-19;1-4-2-3-5(7)6-4/h2-4,9,12,24H,5-8H2,1H3,(H,20,23)(H,21,27);2-4,7,19H,5-6,8-9,15-16H2,1H3;4H,2-3H2,1H3,(H,6,7)/b;13-7-
• InChIKey: BAFDXZUTSYQOIK-CORLBQLOSA-N
• XLogP: 0.17
• TPSA: 240.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.82
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one?

The IUPAC name of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one (CID 178020132) is 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one.

What is the SMILES notation for 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one?

The canonical SMILES for 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one is CC(=O)N1Cc2cccc(CN(N)/C=C(\N)CO)c2C1.CC1CCC(=O)N1.Cc1ccc(CNC(=O)C(=O)C2CC(F)(F)CN2C(=O)CNC=O)cc1O.

What is the InChIKey of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one?

The InChIKey is BAFDXZUTSYQOIK-CORLBQLOSA-N. The full InChI is InChI=1S/C17H19F2N3O5.C14H20N4O2.C5H9NO/c1-10-2-3-11(4-13(10)24)6-21-16(27)15(26)12-5-17(18,19)8-22(12)14(25)7-20-9-23;1-10(20)17-5-11-3-2-4-12(14(11)8-17)6-18(16)7-13(15)9-19;1-4-2-3-5(7)6-4/h2-4,9,12,24H,5-8H2,1H3,(H,20,23)(H,21,27);2-4,7,19H,5-6,8-9,15-16H2,1H3;4H,2-3H2,1H3,(H,6,7)/b;13-7-;.

What are the key properties of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one?

1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one has a molecular weight of 758.82 g/mol, XLogP of 0.17, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[4,4-difluoro-1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one is sourced from PubChem (CID 178020132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).