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

C35H38FN3O5 — CID 57194631

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

3-[[(2S)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-(2-phenylethenyl)phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 57194631) has the molecular formula C35H38FN3O5 and a molecular weight of 599.70 g/mol. Its IUPAC name is 3-[[(2S)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-(2-phenylethenyl)phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-(2-phenylethenyl)phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoic acid
• PubChem CID: 57194631
• Molecular Formula: C35H38FN3O5
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.28
• IUPAC Name: 3-[[(2S)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-(2-phenylethenyl)phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoic acid
• SMILES: CC(C)C[C@@H](C(=O)NC(CC(=O)O)c1cccc(F)c1)N1C(=O)N(Cc2ccc(C=Cc3ccccc3)cc2)C(C)(C)C1=O
• InChI: InChI=1S/C35H38FN3O5/c1-23(2)19-30(32(42)37-29(21-31(40)41)27-11-8-12-28(36)20-27)39-33(43)35(3,4)38(34(39)44)22-26-17-15-25(16-18-26)14-13-24-9-6-5-7-10-24/h5-18,20,23,29-30H,19,21-22H2,1-4H3,(H,37,42)(H,40,41)/t29?,30-/m0/s1
• InChIKey: LBVIQYAYGQDGBY-ZSXSBBPPSA-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-[[(2S)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-(2-phenylethenyl)phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoic acid?

The IUPAC name of 3-[[(2S)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-(2-phenylethenyl)phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoic acid (CID 57194631) is 3-[[(2S)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-(2-phenylethenyl)phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoic acid.

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

The canonical SMILES for 3-[[(2S)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-(2-phenylethenyl)phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoic acid is CC(C)C[C@@H](C(=O)NC(CC(=O)O)c1cccc(F)c1)N1C(=O)N(Cc2ccc(C=Cc3ccccc3)cc2)C(C)(C)C1=O.

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

The InChIKey is LBVIQYAYGQDGBY-ZSXSBBPPSA-N. The full InChI is InChI=1S/C35H38FN3O5/c1-23(2)19-30(32(42)37-29(21-31(40)41)27-11-8-12-28(36)20-27)39-33(43)35(3,4)38(34(39)44)22-26-17-15-25(16-18-26)14-13-24-9-6-5-7-10-24/h5-18,20,23,29-30H,19,21-22H2,1-4H3,(H,37,42)(H,40,41)/t29?,30-/m0/s1.

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

3-[[(2S)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-(2-phenylethenyl)phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(3-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-[[(2S)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-(2-phenylethenyl)phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 57194631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).