2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C28H37FN6O5 — CID 75587705

About 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 75587705) has the molecular formula C28H37FN6O5 and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 75587705
• Molecular Formula: C28H37FN6O5
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.28
• IUPAC Name: 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(F)cc1)C(N)=O
• InChI: InChI=1S/C28H37FN6O5/c1-17(2)12-22(26(31)38)35-28(40)23(14-18-6-4-3-5-7-18)34-25(37)16-32-24(36)15-33-27(39)21(30)13-19-8-10-20(29)11-9-19/h3-11,17,21-23H,12-16,30H2,1-2H3,(H2,31,38)(H,32,36)(H,33,39)(H,34,37)(H,35,40)
• InChIKey: ZFBQYEAXUHCEOQ-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 185.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 75587705) is 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(F)cc1)C(N)=O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is ZFBQYEAXUHCEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O5/c1-17(2)12-22(26(31)38)35-28(40)23(14-18-6-4-3-5-7-18)34-25(37)16-32-24(36)15-33-27(39)21(30)13-19-8-10-20(29)11-9-19/h3-11,17,21-23H,12-16,30H2,1-2H3,(H2,31,38)(H,32,36)(H,33,39)(H,34,37)(H,35,40).

What are the key properties of 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 556.64 g/mol, XLogP of -0.33, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 75587705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).