2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate

C27H44N4O9 — CID 89202777

About 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate

2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 89202777) has the molecular formula C27H44N4O9 and a molecular weight of 568.67 g/mol. Its IUPAC name is 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 89202777
• Molecular Formula: C27H44N4O9
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.31
• IUPAC Name: 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)C(CCc1ccccc1)NC(CCCCN)C(=O)N1CCCC1C(=O)OCCOCCON(O)O
• InChI: InChI=1S/C27H44N4O9/c1-2-38-26(33)23(14-13-21-9-4-3-5-10-21)29-22(11-6-7-15-28)25(32)30-16-8-12-24(30)27(34)39-19-17-37-18-20-40-31(35)36/h3-5,9-10,22-24,29,35-36H,2,6-8,11-20,28H2,1H3
• InChIKey: LNYHKCQYULABEY-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 173.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate (CID 89202777) is 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate is CCOC(=O)C(CCc1ccccc1)NC(CCCCN)C(=O)N1CCCC1C(=O)OCCOCCON(O)O.

What is the InChIKey of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate?

The InChIKey is LNYHKCQYULABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O9/c1-2-38-26(33)23(14-13-21-9-4-3-5-10-21)29-22(11-6-7-15-28)25(32)30-16-8-12-24(30)27(34)39-19-17-37-18-20-40-31(35)36/h3-5,9-10,22-24,29,35-36H,2,6-8,11-20,28H2,1H3.

What are the key properties of 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate?

2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 1.20, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dihydroxyamino)oxyethoxy]ethyl 1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 89202777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).