[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane

C35H53N5O10 — CID 177358892

About [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane

[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane (PubChem CID 177358892) has the molecular formula C35H53N5O10 and a molecular weight of 703.83 g/mol. Its IUPAC name is [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane.

Molecular Properties

• Compound Name: [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
• PubChem CID: 177358892
• Molecular Formula: C35H53N5O10
• Molecular Weight: 703.83 g/mol
• Exact Mass: 703.38
• IUPAC Name: [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
• SMILES: CC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C33H47N5O10.C2H6/c1-23(2)32(33(45)35-21-29(42)36-26-10-8-25(9-11-26)22-48-24(3)39)37-28(41)14-17-46-19-20-47-18-15-34-27(40)7-5-4-6-16-38-30(43)12-13-31(38)44;1-2/h8-13,23,32H,4-7,14-22H2,1-3H3,(H,34,40)(H,35,45)(H,36,42)(H,37,41);1-2H3
• InChIKey: WSFRKWORIQNHFJ-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 198.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.83
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane?

The IUPAC name of [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane (CID 177358892) is [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane.

What is the SMILES notation for [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane?

The canonical SMILES for [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane is CC.CC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane?

The InChIKey is WSFRKWORIQNHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O10.C2H6/c1-23(2)32(33(45)35-21-29(42)36-26-10-8-25(9-11-26)22-48-24(3)39)37-28(41)14-17-46-19-20-47-18-15-34-27(40)7-5-4-6-16-38-30(43)12-13-31(38)44;1-2/h8-13,23,32H,4-7,14-22H2,1-3H3,(H,34,40)(H,35,45)(H,36,42)(H,37,41);1-2H3.

What are the key properties of [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane?

[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane has a molecular weight of 703.83 g/mol, XLogP of 2.00, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane is sourced from PubChem (CID 177358892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).