3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate

C23H32N4O9 — CID 11489061

About 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate

3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate (PubChem CID 11489061) has the molecular formula C23H32N4O9 and a molecular weight of 508.53 g/mol. Its IUPAC name is 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate.

Molecular Properties

• Compound Name: 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
• PubChem CID: 11489061
• Molecular Formula: C23H32N4O9
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
• SMILES: CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)OCCCO[N+](=O)[O-]
• InChI: InChI=1S/C23H32N4O9/c1-4-34-21(29)18(12-11-17-9-6-5-7-10-17)24-16(2)20(28)26-19(15-25(3)23(26)31)22(30)35-13-8-14-36-27(32)33/h5-7,9-10,16,18-19,24H,4,8,11-15H2,1-3H3
• InChIKey: ICFBVGKLJXWVSS-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 157.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

The IUPAC name of 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate (CID 11489061) is 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate.

What is the SMILES notation for 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

The canonical SMILES for 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate is CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)OCCCO[N+](=O)[O-].

What is the InChIKey of 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

The InChIKey is ICFBVGKLJXWVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O9/c1-4-34-21(29)18(12-11-17-9-6-5-7-10-17)24-16(2)20(28)26-19(15-25(3)23(26)31)22(30)35-13-8-14-36-27(32)33/h5-7,9-10,16,18-19,24H,4,8,11-15H2,1-3H3.

What are the key properties of 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate?

3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate has a molecular weight of 508.53 g/mol, XLogP of 0.93, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate is sourced from PubChem (CID 11489061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).