1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde

C36H50N8O9 — CID 178020152

About 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde

1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde (PubChem CID 178020152) has the molecular formula C36H50N8O9 and a molecular weight of 738.84 g/mol. Its IUPAC name is 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde
• PubChem CID: 178020152
• Molecular Formula: C36H50N8O9
• Molecular Weight: 738.84 g/mol
• Exact Mass: 738.37
• IUPAC Name: 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde
• SMILES: CC(=O)N1Cc2cccc(CN(N)/C=C(\N)CO)c2C1.CNCC(=O)N1CCCC1C(=O)C(=O)NCc1ccc(OC)c(O)c1.O=CC1CCC(=O)N1
• InChI: InChI=1S/C17H23N3O5.C14H20N4O2.C5H7NO2/c1-18-10-15(22)20-7-3-4-12(20)16(23)17(24)19-9-11-5-6-14(25-2)13(21)8-11;1-10(20)17-5-11-3-2-4-12(14(11)8-17)6-18(16)7-13(15)9-19;7-3-4-1-2-5(8)6-4/h5-6,8,12,18,21H,3-4,7,9-10H2,1-2H3,(H,19,24);2-4,7,19H,5-6,8-9,15-16H2,1H3;3-4H,1-2H2,(H,6,8)/b;13-7-
• InChIKey: PMGRJXMAXCLVLG-CORLBQLOSA-N
• XLogP: -0.72
• TPSA: 249.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.84
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde?

The IUPAC name of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde (CID 178020152) is 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde.

What is the SMILES notation for 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde?

The canonical SMILES for 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde is CC(=O)N1Cc2cccc(CN(N)/C=C(\N)CO)c2C1.CNCC(=O)N1CCCC1C(=O)C(=O)NCc1ccc(OC)c(O)c1.O=CC1CCC(=O)N1.

What is the InChIKey of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde?

The InChIKey is PMGRJXMAXCLVLG-CORLBQLOSA-N. The full InChI is InChI=1S/C17H23N3O5.C14H20N4O2.C5H7NO2/c1-18-10-15(22)20-7-3-4-12(20)16(23)17(24)19-9-11-5-6-14(25-2)13(21)8-11;1-10(20)17-5-11-3-2-4-12(14(11)8-17)6-18(16)7-13(15)9-19;7-3-4-1-2-5(8)6-4/h5-6,8,12,18,21H,3-4,7,9-10H2,1-2H3,(H,19,24);2-4,7,19H,5-6,8-9,15-16H2,1H3;3-4H,1-2H2,(H,6,8)/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;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde?

1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde has a molecular weight of 738.84 g/mol, XLogP of -0.72, 12 rotatable bonds, 7 hydrogen bond donors, and 13 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;N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-2-oxoacetamide;5-oxopyrrolidine-2-carbaldehyde is sourced from PubChem (CID 178020152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).