(2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

C29H26FN3O5 — CID 87654596

About (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

(2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (PubChem CID 87654596) has the molecular formula C29H26FN3O5 and a molecular weight of 515.54 g/mol. Its IUPAC name is (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
• PubChem CID: 87654596
• Molecular Formula: C29H26FN3O5
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.19
• IUPAC Name: (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
• SMILES: C#Cc1ccc(NC(=O)[C@@H]([C@@H](C)c2ccccc2)N2C(=O)NC(c3ccc(OCCO)cc3)C2=O)c(F)c1
• InChI: InChI=1S/C29H26FN3O5/c1-3-19-9-14-24(23(30)17-19)31-27(35)26(18(2)20-7-5-4-6-8-20)33-28(36)25(32-29(33)37)21-10-12-22(13-11-21)38-16-15-34/h1,4-14,17-18,25-26,34H,15-16H2,2H3,(H,31,35)(H,32,37)/t18-,25?,26+/m0/s1
• InChIKey: VRBFVINTLVEXRR-HMXHBYFJSA-N
• XLogP: 3.58
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?

The IUPAC name of (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (CID 87654596) is (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.

What is the SMILES notation for (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?

The canonical SMILES for (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is C#Cc1ccc(NC(=O)[C@@H]([C@@H](C)c2ccccc2)N2C(=O)NC(c3ccc(OCCO)cc3)C2=O)c(F)c1.

What is the InChIKey of (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?

The InChIKey is VRBFVINTLVEXRR-HMXHBYFJSA-N. The full InChI is InChI=1S/C29H26FN3O5/c1-3-19-9-14-24(23(30)17-19)31-27(35)26(18(2)20-7-5-4-6-8-20)33-28(36)25(32-29(33)37)21-10-12-22(13-11-21)38-16-15-34/h1,4-14,17-18,25-26,34H,15-16H2,2H3,(H,31,35)(H,32,37)/t18-,25?,26+/m0/s1.

What are the key properties of (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?

(2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide has a molecular weight of 515.54 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is sourced from PubChem (CID 87654596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).