1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide

C35H44F2N8O9 — CID 178020176

About 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide

1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 178020176) has the molecular formula C35H44F2N8O9 and a molecular weight of 758.78 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-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 178020176
• Molecular Formula: C35H44F2N8O9
• Molecular Weight: 758.78 g/mol
• Exact Mass: 758.32
• IUPAC Name: 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: CC(=O)N1Cc2cccc(CN(N)/C=C(\N)CO)c2C1.COc1ccc(CNC(=O)C(=O)C2CC(F)(F)CN2C(=O)CNC(=O)C2CCC(=O)N2)cc1O
• InChI: InChI=1S/C21H24F2N4O7.C14H20N4O2/c1-34-15-4-2-11(6-14(15)28)8-24-20(33)18(31)13-7-21(22,23)10-27(13)17(30)9-25-19(32)12-3-5-16(29)26-12;1-10(20)17-5-11-3-2-4-12(14(11)8-17)6-18(16)7-13(15)9-19/h2,4,6,12-13,28H,3,5,7-10H2,1H3,(H,24,33)(H,25,32)(H,26,29);2-4,7,19H,5-6,8-9,15-16H2,1H3/b;13-7-
• InChIKey: MUPNDXIGHXUOGT-LWKUWLFASA-N
• XLogP: -0.77
• TPSA: 249.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.78
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide (CID 178020176) is 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide.

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-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for 1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide is CC(=O)N1Cc2cccc(CN(N)/C=C(\N)CO)c2C1.COc1ccc(CNC(=O)C(=O)C2CC(F)(F)CN2C(=O)CNC(=O)C2CCC(=O)N2)cc1O.

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

The InChIKey is MUPNDXIGHXUOGT-LWKUWLFASA-N. The full InChI is InChI=1S/C21H24F2N4O7.C14H20N4O2/c1-34-15-4-2-11(6-14(15)28)8-24-20(33)18(31)13-7-21(22,23)10-27(13)17(30)9-25-19(32)12-3-5-16(29)26-12;1-10(20)17-5-11-3-2-4-12(14(11)8-17)6-18(16)7-13(15)9-19/h2,4,6,12-13,28H,3,5,7-10H2,1H3,(H,24,33)(H,25,32)(H,26,29);2-4,7,19H,5-6,8-9,15-16H2,1H3/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-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide?

1-[4-[[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]methyl]-1,3-dihydroisoindol-2-yl]ethanone;N-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 758.78 g/mol, XLogP of -0.77, 12 rotatable bonds, 7 hydrogen bond donors, and 12 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-[2-[4,4-difluoro-2-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 178020176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).