2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid

C27H29N9O5S2 — CID 91379212

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid (PubChem CID 91379212) has the molecular formula C27H29N9O5S2 and a molecular weight of 623.72 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid
• PubChem CID: 91379212
• Molecular Formula: C27H29N9O5S2
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.17
• IUPAC Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCCSSc2ccccn2)C(=O)O)cc1
• InChI: InChI=1S/C27H29N9O5S2/c1-36(15-17-14-31-24-22(32-17)23(28)34-27(29)35-24)18-7-5-16(6-8-18)25(38)33-19(26(39)40)9-10-21(37)41-12-13-42-43-20-4-2-3-11-30-20/h2-8,11,14,19H,9-10,12-13,15H2,1H3,(H,33,38)(H,39,40)(H4,28,29,31,34,35)
• InChIKey: FQSXESPJBJDUDT-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 212.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid?

The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid (CID 91379212) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid.

What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid?

The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCCSSc2ccccn2)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid?

The InChIKey is FQSXESPJBJDUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O5S2/c1-36(15-17-14-31-24-22(32-17)23(28)34-27(29)35-24)18-7-5-16(6-8-18)25(38)33-19(26(39)40)9-10-21(37)41-12-13-42-43-20-4-2-3-11-30-20/h2-8,11,14,19H,9-10,12-13,15H2,1H3,(H,33,38)(H,39,40)(H4,28,29,31,34,35).

What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid?

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid has a molecular weight of 623.72 g/mol, XLogP of 2.56, 14 rotatable bonds, 4 hydrogen bond donors, and 14 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-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid is sourced from PubChem (CID 91379212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).