2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide

C44H57F2N3O15 — CID 59843766

About 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide

2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide (PubChem CID 59843766) has the molecular formula C44H57F2N3O15 and a molecular weight of 905.94 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide
• PubChem CID: 59843766
• Molecular Formula: C44H57F2N3O15
• Molecular Weight: 905.94 g/mol
• Exact Mass: 905.38
• IUPAC Name: 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide
• SMILES: O=C(COCCOCCNC(=O)COCCOCCOCC(=O)NCc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)CC(O)C(O)C(O)C(O)O
• InChI: InChI=1S/C44H57F2N3O15/c45-31-7-5-29(6-8-31)36(51)14-13-35-40(49(43(35)57)33-11-9-32(46)10-12-33)30-3-1-28(2-4-30)24-48-39(54)27-64-22-19-61-18-21-63-26-38(53)47-15-16-60-17-20-62-25-34(50)23-37(52)41(55)42(56)44(58)59/h1-12,35-37,40-42,44,51-52,55-56,58-59H,13-27H2,(H,47,53)(H,48,54)
• InChIKey: VGOVKYMZLOZLFU-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 263.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.94
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide?

The IUPAC name of 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide (CID 59843766) is 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide is O=C(COCCOCCNC(=O)COCCOCCOCC(=O)NCc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)CC(O)C(O)C(O)C(O)O.

What is the InChIKey of 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide?

The InChIKey is VGOVKYMZLOZLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57F2N3O15/c45-31-7-5-29(6-8-31)36(51)14-13-35-40(49(43(35)57)33-11-9-32(46)10-12-33)30-3-1-28(2-4-30)24-48-39(54)27-64-22-19-61-18-21-63-26-38(53)47-15-16-60-17-20-62-25-34(50)23-37(52)41(55)42(56)44(58)59/h1-12,35-37,40-42,44,51-52,55-56,58-59H,13-27H2,(H,47,53)(H,48,54).

What are the key properties of 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide?

2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide has a molecular weight of 905.94 g/mol, XLogP of 0.35, 31 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide is sourced from PubChem (CID 59843766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).