2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid

C33H30FN3O7S — CID 58171807

About 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid

2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid (PubChem CID 58171807) has the molecular formula C33H30FN3O7S and a molecular weight of 631.68 g/mol. Its IUPAC name is 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid
• PubChem CID: 58171807
• Molecular Formula: C33H30FN3O7S
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.18
• IUPAC Name: 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C3CC3)c2)C(=O)N1Cc1ccc(F)cc1CC(=O)Cc1ccc(S(=O)(=O)CC(=O)O)cc1
• InChI: InChI=1S/C33H30FN3O7S/c1-33(2)31(41)37(26-10-8-22(17-35)29(16-26)21-5-6-21)32(42)36(33)18-23-7-9-25(34)14-24(23)15-27(38)13-20-3-11-28(12-4-20)45(43,44)19-30(39)40/h3-4,7-12,14,16,21H,5-6,13,15,18-19H2,1-2H3,(H,39,40)
• InChIKey: OVOKOHWJABPQTJ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 152.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid?

The IUPAC name of 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid (CID 58171807) is 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid.

What is the SMILES notation for 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid?

The canonical SMILES for 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C3CC3)c2)C(=O)N1Cc1ccc(F)cc1CC(=O)Cc1ccc(S(=O)(=O)CC(=O)O)cc1.

What is the InChIKey of 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid?

The InChIKey is OVOKOHWJABPQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O7S/c1-33(2)31(41)37(26-10-8-22(17-35)29(16-26)21-5-6-21)32(42)36(33)18-23-7-9-25(34)14-24(23)15-27(38)13-20-3-11-28(12-4-20)45(43,44)19-30(39)40/h3-4,7-12,14,16,21H,5-6,13,15,18-19H2,1-2H3,(H,39,40).

What are the key properties of 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid?

2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid has a molecular weight of 631.68 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-[[3-(4-cyano-3-cyclopropylphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-fluorophenyl]-2-oxopropyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 58171807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).