[4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate

C29H42N4O7 — CID 171833843

About [4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate

[4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate (PubChem CID 171833843) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate
• PubChem CID: 171833843
• Molecular Formula: C29H42N4O7
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.31
• IUPAC Name: [4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1
• InChI: InChI=1S/C29H42N4O7/c1-18(2)23-15-26(37)33(29(23)39)14-8-6-7-9-24(35)32-27(19(3)4)28(38)30-16-25(36)31-22-12-10-21(11-13-22)17-40-20(5)34/h10-13,18-19,23,27H,6-9,14-17H2,1-5H3,(H,30,38)(H,31,36)(H,32,35)
• InChIKey: KFHYQTZXDBRYOH-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	2.54
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-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate (CID 171833843) is [4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate.

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

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

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

The InChIKey is KFHYQTZXDBRYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O7/c1-18(2)23-15-26(37)33(29(23)39)14-8-6-7-9-24(35)32-27(19(3)4)28(38)30-16-25(36)31-22-12-10-21(11-13-22)17-40-20(5)34/h10-13,18-19,23,27H,6-9,14-17H2,1-5H3,(H,30,38)(H,31,36)(H,32,35).

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

[4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate has a molecular weight of 558.68 g/mol, XLogP of 2.54, 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-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 171833843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).