2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide

C27H44N4O10 — CID 159121307

About 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide

2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide (PubChem CID 159121307) has the molecular formula C27H44N4O10 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide
• PubChem CID: 159121307
• Molecular Formula: C27H44N4O10
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.31
• IUPAC Name: 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide
• SMILES: NC(=O)C(N)CCCCNC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C27H44N4O10/c28-23(27(29)37)7-1-2-11-30-24(34)20-41-18-16-39-14-4-6-22(33)19-40-17-15-38-13-3-5-21(32)10-12-31-25(35)8-9-26(31)36/h8-9,23H,1-7,10-20,28H2,(H2,29,37)(H,30,34)
• InChIKey: CRTAVJSMACHABQ-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 206.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide?

The IUPAC name of 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide (CID 159121307) is 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide.

What is the SMILES notation for 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide?

The canonical SMILES for 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide is NC(=O)C(N)CCCCNC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide?

The InChIKey is CRTAVJSMACHABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O10/c28-23(27(29)37)7-1-2-11-30-24(34)20-41-18-16-39-14-4-6-22(33)19-40-17-15-38-13-3-5-21(32)10-12-31-25(35)8-9-26(31)36/h8-9,23H,1-7,10-20,28H2,(H2,29,37)(H,30,34).

What are the key properties of 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide?

2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide has a molecular weight of 584.67 g/mol, XLogP of -0.83, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 159121307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).