2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid

C34H48N4O6 — CID 171107920

About 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid

2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid (PubChem CID 171107920) has the molecular formula C34H48N4O6 and a molecular weight of 608.78 g/mol. Its IUPAC name is 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid
• PubChem CID: 171107920
• Molecular Formula: C34H48N4O6
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.36
• IUPAC Name: 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid
• SMILES: CNC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CCCCCCC(C)=O)C(=O)O
• InChI: InChI=1S/C34H48N4O6/c1-25(39)15-7-3-4-12-21-31(40)36-22-14-13-20-28(34(43)44)37-33(42)30(24-27-18-10-6-11-19-27)38-32(41)29(35-2)23-26-16-8-5-9-17-26/h5-6,8-11,16-19,28-30,35H,3-4,7,12-15,20-24H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)(H,43,44)
• InChIKey: CFJXWWYQAAFGLB-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 153.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid?

The IUPAC name of 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid (CID 171107920) is 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid.

What is the SMILES notation for 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid?

The canonical SMILES for 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid is CNC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)CCCCCCC(C)=O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid?

The InChIKey is CFJXWWYQAAFGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O6/c1-25(39)15-7-3-4-12-21-31(40)36-22-14-13-20-28(34(43)44)37-33(42)30(24-27-18-10-6-11-19-27)38-32(41)29(35-2)23-26-16-8-5-9-17-26/h5-6,8-11,16-19,28-30,35H,3-4,7,12-15,20-24H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)(H,43,44).

What are the key properties of 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid?

2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid has a molecular weight of 608.78 g/mol, XLogP of 3.33, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-(8-oxononanoylamino)hexanoic acid is sourced from PubChem (CID 171107920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).