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

C41H52N8O7 — CID 178020208

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

1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one (PubChem CID 178020208) has the molecular formula C41H52N8O7 and a molecular weight of 768.92 g/mol. Its IUPAC name is 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[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-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one
• PubChem CID: 178020208
• Molecular Formula: C41H52N8O7
• Molecular Weight: 768.92 g/mol
• Exact Mass: 768.40
• IUPAC Name: 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[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)c3ccccc3)c2C1.CC1CCC(=O)N1.Cc1ccc(CNC(=O)C(=O)C2CCCN2C(=O)CNC=O)cc1O
• InChI: InChI=1S/C19H22N4O.C17H21N3O5.C5H9NO/c1-14(24)22-10-16-8-5-9-17(18(16)12-22)11-23(21)13-19(20)15-6-3-2-4-7-15;1-11-4-5-12(7-14(11)22)8-19-17(25)16(24)13-3-2-6-20(13)15(23)9-18-10-21;1-4-2-3-5(7)6-4/h2-9,13H,10-12,20-21H2,1H3;4-5,7,10,13,22H,2-3,6,8-9H2,1H3,(H,18,21)(H,19,25);4H,2-3H2,1H3,(H,6,7)/b19-13-
• InChIKey: MNFPVZMEGSIGSP-SJNXHXLPSA-N
• XLogP: 2.09
• TPSA: 220.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.92
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[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-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one (CID 178020208) is 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[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-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[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-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[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)c3ccccc3)c2C1.CC1CCC(=O)N1.Cc1ccc(CNC(=O)C(=O)C2CCCN2C(=O)CNC=O)cc1O.

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

The InChIKey is MNFPVZMEGSIGSP-SJNXHXLPSA-N. The full InChI is InChI=1S/C19H22N4O.C17H21N3O5.C5H9NO/c1-14(24)22-10-16-8-5-9-17(18(16)12-22)11-23(21)13-19(20)15-6-3-2-4-7-15;1-11-4-5-12(7-14(11)22)8-19-17(25)16(24)13-3-2-6-20(13)15(23)9-18-10-21;1-4-2-3-5(7)6-4/h2-9,13H,10-12,20-21H2,1H3;4-5,7,10,13,22H,2-3,6,8-9H2,1H3,(H,18,21)(H,19,25);4H,2-3H2,1H3,(H,6,7)/b19-13-;;.

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

1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one has a molecular weight of 768.92 g/mol, XLogP of 2.09, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[amino-[(Z)-2-amino-2-phenylethenyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[1-(2-formamidoacetyl)pyrrolidin-2-yl]-N-[(3-hydroxy-4-methylphenyl)methyl]-2-oxoacetamide;5-methylpyrrolidin-2-one is sourced from PubChem (CID 178020208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).