2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid

C25H32N8O5 — CID 14058547

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid (PubChem CID 14058547) has the molecular formula C25H32N8O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
• PubChem CID: 14058547
• Molecular Formula: C25H32N8O5
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.25
• IUPAC Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C25H32N8O5/c1-33(14-16-13-28-22-20(29-16)21(26)31-25(27)32-22)17-11-9-15(10-12-17)23(36)30-18(24(37)38)7-5-3-2-4-6-8-19(34)35/h9-13,18H,2-8,14H2,1H3,(H,30,36)(H,34,35)(H,37,38)(H4,26,27,28,31,32)
• InChIKey: XIBOENYPCYGVLJ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 210.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid?

The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid (CID 14058547) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid.

What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid?

The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCC(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid?

The InChIKey is XIBOENYPCYGVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O5/c1-33(14-16-13-28-22-20(29-16)21(26)31-25(27)32-22)17-11-9-15(10-12-17)23(36)30-18(24(37)38)7-5-3-2-4-6-8-19(34)35/h9-13,18H,2-8,14H2,1H3,(H,30,36)(H,34,35)(H,37,38)(H4,26,27,28,31,32).

What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid?

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid has a molecular weight of 524.58 g/mol, XLogP of 2.22, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid is sourced from PubChem (CID 14058547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).