2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid

C29H35N7O6 — CID 138559818

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid (PubChem CID 138559818) has the molecular formula C29H35N7O6 and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
• PubChem CID: 138559818
• Molecular Formula: C29H35N7O6
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.26
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
• SMILES: CC(C)=CCC/C(C)=C/COC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C29H35N7O6/c1-17(2)5-4-6-18(3)13-14-42-23(37)12-11-22(28(40)41)34-26(38)19-7-9-20(10-8-19)31-15-21-16-32-25-24(33-21)27(39)36-29(30)35-25/h5,7-10,13,16,22,31H,4,6,11-12,14-15H2,1-3H3,(H,34,38)(H,40,41)(H3,30,32,35,36,39)/b18-13+
• InChIKey: VVCDRXYTKPDDJQ-QGOAFFKASA-N
• XLogP: 3.11
• TPSA: 202.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid (CID 138559818) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid is CC(C)=CCC/C(C)=C/COC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid?

The InChIKey is VVCDRXYTKPDDJQ-QGOAFFKASA-N. The full InChI is InChI=1S/C29H35N7O6/c1-17(2)5-4-6-18(3)13-14-42-23(37)12-11-22(28(40)41)34-26(38)19-7-9-20(10-8-19)31-15-21-16-32-25-24(33-21)27(39)36-29(30)35-25/h5,7-10,13,16,22,31H,4,6,11-12,14-15H2,1-3H3,(H,34,38)(H,40,41)(H3,30,32,35,36,39)/b18-13+.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid has a molecular weight of 577.64 g/mol, XLogP of 3.11, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid is sourced from PubChem (CID 138559818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).