2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide

C26H50N6O9 — CID 169185203

About 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide

2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide (PubChem CID 169185203) has the molecular formula C26H50N6O9 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide.

Molecular Properties

• Compound Name: 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
• PubChem CID: 169185203
• Molecular Formula: C26H50N6O9
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.36
• IUPAC Name: 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
• SMILES: CCCC(=O)NCCOCCOCCOCCOCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(N)=O)C(C)C
• InChI: InChI=1S/C26H50N6O9/c1-4-6-21(33)29-10-12-39-14-16-41-18-17-40-15-13-38-11-8-22(34)32-23(19(2)3)25(36)31-20(24(27)35)7-5-9-30-26(28)37/h19-20,23H,4-18H2,1-3H3,(H2,27,35)(H,29,33)(H,31,36)(H,32,34)(H3,28,30,37)
• InChIKey: PXOKVMOXRSQQJA-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 222.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	6
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 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide?

The IUPAC name of 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide (CID 169185203) is 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide.

What is the SMILES notation for 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide?

The canonical SMILES for 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide is CCCC(=O)NCCOCCOCCOCCOCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(N)=O)C(C)C.

What is the InChIKey of 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide?

The InChIKey is PXOKVMOXRSQQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N6O9/c1-4-6-21(33)29-10-12-39-14-16-41-18-17-40-15-13-38-11-8-22(34)32-23(19(2)3)25(36)31-20(24(27)35)7-5-9-30-26(28)37/h19-20,23H,4-18H2,1-3H3,(H2,27,35)(H,29,33)(H,31,36)(H,32,34)(H3,28,30,37).

What are the key properties of 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide?

2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide has a molecular weight of 590.72 g/mol, XLogP of -1.08, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide is sourced from PubChem (CID 169185203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).