3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid

C35H38FN3O5 — CID 18758569

About 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid

3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 18758569) has the molecular formula C35H38FN3O5 and a molecular weight of 599.70 g/mol. Its IUPAC name is 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid
• PubChem CID: 18758569
• Molecular Formula: C35H38FN3O5
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.28
• IUPAC Name: 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid
• SMILES: CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1F)N1C(=O)N(Cc2ccc(/C=C/c3ccccc3)cc2)C(C)(C)C1=O
• InChI: InChI=1S/C35H38FN3O5/c1-23(2)20-30(32(42)37-29(21-31(40)41)27-12-8-9-13-28(27)36)39-33(43)35(3,4)38(34(39)44)22-26-18-16-25(17-19-26)15-14-24-10-6-5-7-11-24/h5-19,23,29-30H,20-22H2,1-4H3,(H,37,42)(H,40,41)/b15-14+
• InChIKey: IJWHPTLUZJIXHU-CCEZHUSRSA-N
• XLogP: 6.29
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid?

The IUPAC name of 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid (CID 18758569) is 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid.

What is the SMILES notation for 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid?

The canonical SMILES for 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid is CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1F)N1C(=O)N(Cc2ccc(/C=C/c3ccccc3)cc2)C(C)(C)C1=O.

What is the InChIKey of 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid?

The InChIKey is IJWHPTLUZJIXHU-CCEZHUSRSA-N. The full InChI is InChI=1S/C35H38FN3O5/c1-23(2)20-30(32(42)37-29(21-31(40)41)27-12-8-9-13-28(27)36)39-33(43)35(3,4)38(34(39)44)22-26-18-16-25(17-19-26)15-14-24-10-6-5-7-11-24/h5-19,23,29-30H,20-22H2,1-4H3,(H,37,42)(H,40,41)/b15-14+.

What are the key properties of 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid?

3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 599.70 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 18758569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).