2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid

C54H88N8O16 — CID 163460262

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid (PubChem CID 163460262) has the molecular formula C54H88N8O16 and a molecular weight of 1105.34 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid
• PubChem CID: 163460262
• Molecular Formula: C54H88N8O16
• Molecular Weight: 1105.34 g/mol
• Exact Mass: 1104.63
• IUPAC Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid
• SMILES: CC(C)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCOCCOCCOCCCCC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C54H88N8O16/c1-42(2)16-20-70-24-28-73-30-32-75-34-36-77-38-39-78-37-35-76-33-31-74-29-25-71-21-17-47(64)9-5-7-19-69-23-27-72-26-22-68-18-6-4-8-46(63)14-15-48(53(66)67)59-52(65)43-10-12-45(13-11-43)62(3)41-44-40-57-51-49(58-44)50(55)60-54(56)61-51/h10-13,40,42,48H,4-9,14-39,41H2,1-3H3,(H,59,65)(H,66,67)(H4,55,56,57,60,61)
• InChIKey: BNYWDZAXJSHAIM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 308.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 52
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.34
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid?

The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid (CID 163460262) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid.

What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid?

The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid is CC(C)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCOCCOCCOCCCCC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid?

The InChIKey is BNYWDZAXJSHAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88N8O16/c1-42(2)16-20-70-24-28-73-30-32-75-34-36-77-38-39-78-37-35-76-33-31-74-29-25-71-21-17-47(64)9-5-7-19-69-23-27-72-26-22-68-18-6-4-8-46(63)14-15-48(53(66)67)59-52(65)43-10-12-45(13-11-43)62(3)41-44-40-57-51-49(58-44)50(55)60-54(56)61-51/h10-13,40,42,48H,4-9,14-39,41H2,1-3H3,(H,59,65)(H,66,67)(H4,55,56,57,60,61).

What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid?

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid has a molecular weight of 1105.34 g/mol, XLogP of 4.28, 52 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-9-[2-[2-[7-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptoxy]ethoxy]ethoxy]-5-oxononanoic acid is sourced from PubChem (CID 163460262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).