2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C27H31N5O4 — CID 174041228

About 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 174041228) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 174041228
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CC(C#CC(=CN)/C=N/C4(C)CCC4)C3)cc2C1=O
• InChI: InChI=1S/C27H31N5O4/c1-27(10-4-11-27)30-15-18(14-28)6-7-19-16-31(17-19)20-8-9-21-22(13-20)26(36)32(25(21)35)23(5-3-12-33)24(34)29-2/h8-9,12-15,19,23H,3-5,10-11,16-17,28H2,1-2H3,(H,29,34)/b18-14?,30-15+
• InChIKey: IVBJFSCHNNOMEF-PHPMAESFSA-N
• XLogP: 1.67
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 174041228) is 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CC(C#CC(=CN)/C=N/C4(C)CCC4)C3)cc2C1=O.

What is the InChIKey of 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is IVBJFSCHNNOMEF-PHPMAESFSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-27(10-4-11-27)30-15-18(14-28)6-7-19-16-31(17-19)20-8-9-21-22(13-20)26(36)32(25(21)35)23(5-3-12-33)24(34)29-2/h8-9,12-15,19,23H,3-5,10-11,16-17,28H2,1-2H3,(H,29,34)/b18-14?,30-15+.

What are the key properties of 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 489.58 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 174041228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).