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

C44H62N4O10 — CID 18720456

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

4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 18720456) has the molecular formula C44H62N4O10 and a molecular weight of 807.00 g/mol. Its IUPAC name is 4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 18720456
• Molecular Formula: C44H62N4O10
• Molecular Weight: 807.00 g/mol
• Exact Mass: 806.45
• IUPAC Name: 4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]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)OCCCCOC(=O)C1CCCN1C(=O)C(C)NC(CCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C44H62N4O10/c1-5-55-41(51)35(25-23-33-17-9-7-10-18-33)45-31(3)39(49)47-27-15-21-37(47)43(53)57-29-13-14-30-58-44(54)38-22-16-28-48(38)40(50)32(4)46-36(42(52)56-6-2)26-24-34-19-11-8-12-20-34/h7-12,17-20,31-32,35-38,45-46H,5-6,13-16,21-30H2,1-4H3
• InChIKey: DPFLPMWNNYFLPF-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.00
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 18720456) is 4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for 4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]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)OCCCCOC(=O)C1CCCN1C(=O)C(C)NC(CCc1ccccc1)C(=O)OCC.

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

The InChIKey is DPFLPMWNNYFLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N4O10/c1-5-55-41(51)35(25-23-33-17-9-7-10-18-33)45-31(3)39(49)47-27-15-21-37(47)43(53)57-29-13-14-30-58-44(54)38-22-16-28-48(38)40(50)32(4)46-36(42(52)56-6-2)26-24-34-19-11-8-12-20-34/h7-12,17-20,31-32,35-38,45-46H,5-6,13-16,21-30H2,1-4H3.

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

4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 807.00 g/mol, XLogP of 3.92, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 18720456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).