2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid

C51H82N8O16S — CID 163693883

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid (PubChem CID 163693883) has the molecular formula C51H82N8O16S and a molecular weight of 1095.32 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid
• PubChem CID: 163693883
• Molecular Formula: C51H82N8O16S
• Molecular Weight: 1095.32 g/mol
• Exact Mass: 1094.56
• IUPAC Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)CCCCOCCOCCOCCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCS)C(=O)O)cc1
• InChI: InChI=1S/C51H82N8O16S/c1-59(39-41-38-54-48-46(55-41)47(52)57-51(53)58-48)42-10-8-40(9-11-42)49(62)56-45(50(63)64)13-12-43(60)6-2-4-15-65-18-21-68-22-19-66-16-5-3-7-44(61)14-17-67-20-23-69-24-25-70-26-27-71-28-29-72-30-31-73-32-33-74-34-35-75-36-37-76/h8-11,38,45,76H,2-7,12-37,39H2,1H3,(H,56,62)(H,63,64)(H4,52,53,54,57,58)
• InChIKey: JVHCBSAWVSVTPF-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 308.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 51
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.32
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid?

The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid (CID 163693883) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid.

What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid?

The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)CCCCOCCOCCOCCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCS)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid?

The InChIKey is JVHCBSAWVSVTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H82N8O16S/c1-59(39-41-38-54-48-46(55-41)47(52)57-51(53)58-48)42-10-8-40(9-11-42)49(62)56-45(50(63)64)13-12-43(60)6-2-4-15-65-18-21-68-22-19-66-16-5-3-7-44(61)14-17-67-20-23-69-24-25-70-26-27-71-28-29-72-30-31-73-32-33-74-34-35-75-36-37-76/h8-11,38,45,76H,2-7,12-37,39H2,1H3,(H,56,62)(H,63,64)(H4,52,53,54,57,58).

What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid?

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid has a molecular weight of 1095.32 g/mol, XLogP of 3.17, 51 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-9-[2-[2-[5-oxo-7-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptoxy]ethoxy]ethoxy]nonanoic acid is sourced from PubChem (CID 163693883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).