3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

C43H56F2N4O9 — CID 171598172

About 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 171598172) has the molecular formula C43H56F2N4O9 and a molecular weight of 810.94 g/mol. Its IUPAC name is 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 171598172
• Molecular Formula: C43H56F2N4O9
• Molecular Weight: 810.94 g/mol
• Exact Mass: 810.40
• IUPAC Name: 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
• SMILES: CCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1
• InChI: InChI=1S/C43H56F2N4O9/c1-3-53-19-20-55-23-24-57-27-28-58-26-25-56-22-21-54-18-17-47-40(50)16-15-33-9-7-12-35(29-33)41-32(2)48(30-36-37(44)13-8-14-38(36)45)43(52)49(42(41)51)31-39(46)34-10-5-4-6-11-34/h4-14,29,39H,3,15-28,30-31,46H2,1-2H3,(H,47,50)/t39-/m0/s1
• InChIKey: IMUCCZLZRAYIRV-KDXMTYKHSA-N
• XLogP: 4.18
• TPSA: 154.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.94
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 171598172) is 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is CCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1.

What is the InChIKey of 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The InChIKey is IMUCCZLZRAYIRV-KDXMTYKHSA-N. The full InChI is InChI=1S/C43H56F2N4O9/c1-3-53-19-20-55-23-24-57-27-28-58-26-25-56-22-21-54-18-17-47-40(50)16-15-33-9-7-12-35(29-33)41-32(2)48(30-36-37(44)13-8-14-38(36)45)43(52)49(42(41)51)31-39(46)34-10-5-4-6-11-34/h4-14,29,39H,3,15-28,30-31,46H2,1-2H3,(H,47,50)/t39-/m0/s1.

What are the key properties of 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 810.94 g/mol, XLogP of 4.18, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 171598172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).