2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide

C30H45N5O8 — CID 163505382

About 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide

2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide (PubChem CID 163505382) has the molecular formula C30H45N5O8 and a molecular weight of 603.72 g/mol. Its IUPAC name is 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide
• PubChem CID: 163505382
• Molecular Formula: C30H45N5O8
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.33
• IUPAC Name: 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide
• SMILES: CCc1ccc(NC(=O)C(C)NC(O)C(NC(=O)CCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C30H45N5O8/c1-5-22-6-8-23(9-7-22)33-29(40)21(4)32-30(41)28(20(2)3)34-25(37)13-16-42-18-19-43-17-14-31-24(36)12-15-35-26(38)10-11-27(35)39/h6-11,20-21,28,30,32,41H,5,12-19H2,1-4H3,(H,31,36)(H,33,40)(H,34,37)
• InChIKey: CYDOMQTYBHQPNH-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 175.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide?

The IUPAC name of 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide (CID 163505382) is 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide.

What is the SMILES notation for 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide?

The canonical SMILES for 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)C(C)NC(O)C(NC(=O)CCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide?

The InChIKey is CYDOMQTYBHQPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O8/c1-5-22-6-8-23(9-7-22)33-29(40)21(4)32-30(41)28(20(2)3)34-25(37)13-16-42-18-19-43-17-14-31-24(36)12-15-35-26(38)10-11-27(35)39/h6-11,20-21,28,30,32,41H,5,12-19H2,1-4H3,(H,31,36)(H,33,40)(H,34,37).

What are the key properties of 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide?

2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide has a molecular weight of 603.72 g/mol, XLogP of 0.48, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-1-hydroxy-3-methylbutyl]amino]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 163505382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).