N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide

C34H43N3O8 — CID 157056295

About N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide

N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide (PubChem CID 157056295) has the molecular formula C34H43N3O8 and a molecular weight of 621.73 g/mol. Its IUPAC name is N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide.

Molecular Properties

• Compound Name: N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide
• PubChem CID: 157056295
• Molecular Formula: C34H43N3O8
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.31
• IUPAC Name: N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide
• SMILES: CC(=O)CCC(=O)C(Cc1ccc(C(C)=O)cc1)NC(=O)C(CC(=O)CCOCCNC(=O)CN)Cc1ccc(C(C)=O)cc1
• InChI: InChI=1S/C34H43N3O8/c1-22(38)4-13-32(42)31(19-26-7-11-28(12-8-26)24(3)40)37-34(44)29(18-25-5-9-27(10-6-25)23(2)39)20-30(41)14-16-45-17-15-36-33(43)21-35/h5-12,29,31H,4,13-21,35H2,1-3H3,(H,36,43)(H,37,44)
• InChIKey: VSPUWPMOFUFGGB-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 178.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide?

The IUPAC name of N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide (CID 157056295) is N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide.

What is the SMILES notation for N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide?

The canonical SMILES for N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide is CC(=O)CCC(=O)C(Cc1ccc(C(C)=O)cc1)NC(=O)C(CC(=O)CCOCCNC(=O)CN)Cc1ccc(C(C)=O)cc1.

What is the InChIKey of N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide?

The InChIKey is VSPUWPMOFUFGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O8/c1-22(38)4-13-32(42)31(19-26-7-11-28(12-8-26)24(3)40)37-34(44)29(18-25-5-9-27(10-6-25)23(2)39)20-30(41)14-16-45-17-15-36-33(43)21-35/h5-12,29,31H,4,13-21,35H2,1-3H3,(H,36,43)(H,37,44).

What are the key properties of N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide?

N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide has a molecular weight of 621.73 g/mol, XLogP of 2.36, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-acetylphenyl)-3,6-dioxoheptan-2-yl]-2-[(4-acetylphenyl)methyl]-6-[2-[(2-aminoacetyl)amino]ethoxy]-4-oxohexanamide is sourced from PubChem (CID 157056295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).