4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

C24H37N3O8 — CID 70339463

About 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 70339463) has the molecular formula C24H37N3O8 and a molecular weight of 495.57 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 70339463
• Molecular Formula: C24H37N3O8
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.26
• IUPAC Name: 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCCON(O)O
• InChI: InChI=1S/C24H37N3O8/c1-3-33-23(29)20(14-13-19-10-5-4-6-11-19)25-18(2)22(28)26-15-9-12-21(26)24(30)34-16-7-8-17-35-27(31)32/h4-6,10-11,18,20-21,25,31-32H,3,7-9,12-17H2,1-2H3
• InChIKey: APQNDRGKPWFXBO-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 70339463) is 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCCON(O)O.

What is the InChIKey of 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is APQNDRGKPWFXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O8/c1-3-33-23(29)20(14-13-19-10-5-4-6-11-19)25-18(2)22(28)26-15-9-12-21(26)24(30)34-16-7-8-17-35-27(31)32/h4-6,10-11,18,20-21,25,31-32H,3,7-9,12-17H2,1-2H3.

What are the key properties of 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?

4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 495.57 g/mol, XLogP of 1.86, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70339463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).