3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate

C27H38N4O8 — CID 59745825

About 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate

3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate (PubChem CID 59745825) has the molecular formula C27H38N4O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate.

Molecular Properties

• Compound Name: 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate
• PubChem CID: 59745825
• Molecular Formula: C27H38N4O8
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.27
• IUPAC Name: 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate
• SMILES: CC(C=O)CCCCNC(=O)OCCCOCCNC(=O)CC(=O)Nc1ccc(CC(=O)N2CCC2=O)cc1
• InChI: InChI=1S/C27H38N4O8/c1-20(19-32)5-2-3-11-29-27(37)39-15-4-14-38-16-12-28-23(33)18-24(34)30-22-8-6-21(7-9-22)17-26(36)31-13-10-25(31)35/h6-9,19-20H,2-5,10-18H2,1H3,(H,28,33)(H,29,37)(H,30,34)
• InChIKey: PTVUDPBPZGIXCT-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate?

The IUPAC name of 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate (CID 59745825) is 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate.

What is the SMILES notation for 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate?

The canonical SMILES for 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate is CC(C=O)CCCCNC(=O)OCCCOCCNC(=O)CC(=O)Nc1ccc(CC(=O)N2CCC2=O)cc1.

What is the InChIKey of 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate?

The InChIKey is PTVUDPBPZGIXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O8/c1-20(19-32)5-2-3-11-29-27(37)39-15-4-14-38-16-12-28-23(33)18-24(34)30-22-8-6-21(7-9-22)17-26(36)31-13-10-25(31)35/h6-9,19-20H,2-5,10-18H2,1H3,(H,28,33)(H,29,37)(H,30,34).

What are the key properties of 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate?

3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate has a molecular weight of 546.62 g/mol, XLogP of 1.57, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-oxo-3-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]propanoyl]amino]ethoxy]propyl N-(5-methyl-6-oxohexyl)carbamate is sourced from PubChem (CID 59745825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).