(2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate

C30H31N3O7 — CID 167312686

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate (PubChem CID 167312686) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate
• PubChem CID: 167312686
• Molecular Formula: C30H31N3O7
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate
• SMILES: O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C30H31N3O7/c34-26(31-18-20-39-19-17-30(38)40-33-28(36)15-16-29(33)37)11-5-6-12-27(35)32-21-24-9-2-1-7-22(24)13-14-23-8-3-4-10-25(23)32/h1-4,7-10H,5-6,11-12,15-21H2,(H,31,34)
• InChIKey: CKDBGOHIELUBEE-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate (CID 167312686) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate is O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate?

The InChIKey is CKDBGOHIELUBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O7/c34-26(31-18-20-39-19-17-30(38)40-33-28(36)15-16-29(33)37)11-5-6-12-27(35)32-21-24-9-2-1-7-22(24)13-14-23-8-3-4-10-25(23)32/h1-4,7-10H,5-6,11-12,15-21H2,(H,31,34).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate has a molecular weight of 545.59 g/mol, XLogP of 2.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate is sourced from PubChem (CID 167312686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).