[4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate

C31H38N4O7 — CID 145381711

About [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate

[4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate (PubChem CID 145381711) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate
• PubChem CID: 145381711
• Molecular Formula: C31H38N4O7
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.27
• IUPAC Name: [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1
• InChI: InChI=1S/C31H38N4O7/c1-21-17-29(39)35(31(21)41)16-8-4-7-11-27(37)34-26(18-23-9-5-3-6-10-23)30(40)32-19-28(38)33-25-14-12-24(13-15-25)20-42-22(2)36/h3,5-6,9-10,12-15,21,26H,4,7-8,11,16-20H2,1-2H3,(H,32,40)(H,33,38)(H,34,37)
• InChIKey: DALYRGDSFGOXSA-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate (CID 145381711) is [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCCCCN2C(=O)CC(C)C2=O)cc1.

What is the InChIKey of [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate?

The InChIKey is DALYRGDSFGOXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-21-17-29(39)35(31(21)41)16-8-4-7-11-27(37)34-26(18-23-9-5-3-6-10-23)30(40)32-19-28(38)33-25-14-12-24(13-15-25)20-42-22(2)36/h3,5-6,9-10,12-15,21,26H,4,7-8,11,16-20H2,1-2H3,(H,32,40)(H,33,38)(H,34,37).

What are the key properties of [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate?

[4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate has a molecular weight of 578.67 g/mol, XLogP of 2.49, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 145381711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).