4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid

C37H40F4N6O5 — CID 67143806

About 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid

4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid (PubChem CID 67143806) has the molecular formula C37H40F4N6O5 and a molecular weight of 724.76 g/mol. Its IUPAC name is 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid
• PubChem CID: 67143806
• Molecular Formula: C37H40F4N6O5
• Molecular Weight: 724.76 g/mol
• Exact Mass: 724.30
• IUPAC Name: 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid
• SMILES: Cc1c(N2CCN(Cc3cccc(C(=O)NCCCC(=O)O)c3)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C37H40F4N6O5/c1-24-33(45-18-16-44(17-19-45)21-25-8-5-11-27(20-25)34(50)43-15-7-14-32(48)49)35(51)47(23-31(42)26-9-3-2-4-10-26)36(52)46(24)22-28-29(37(39,40)41)12-6-13-30(28)38/h2-6,8-13,20,31H,7,14-19,21-23,42H2,1H3,(H,43,50)(H,48,49)/t31-/m1/s1
• InChIKey: PAKHFWJSACDCKB-WJOKGBTCSA-N
• XLogP: 4.14
• TPSA: 142.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.76
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid?

The IUPAC name of 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid (CID 67143806) is 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid?

The canonical SMILES for 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid is Cc1c(N2CCN(Cc3cccc(C(=O)NCCCC(=O)O)c3)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.

What is the InChIKey of 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid?

The InChIKey is PAKHFWJSACDCKB-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H40F4N6O5/c1-24-33(45-18-16-44(17-19-45)21-25-8-5-11-27(20-25)34(50)43-15-7-14-32(48)49)35(51)47(23-31(42)26-9-3-2-4-10-26)36(52)46(24)22-28-29(37(39,40)41)12-6-13-30(28)38/h2-6,8-13,20,31H,7,14-19,21-23,42H2,1H3,(H,43,50)(H,48,49)/t31-/m1/s1.

What are the key properties of 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid?

4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid has a molecular weight of 724.76 g/mol, XLogP of 4.14, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[4-[1-[(2S)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 67143806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).