2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid

C23H25N9O4S2 — CID 72989913

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid (PubChem CID 72989913) has the molecular formula C23H25N9O4S2 and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid
• PubChem CID: 72989913
• Molecular Formula: C23H25N9O4S2
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.15
• IUPAC Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)N2CCSC2=S)C(=O)O)cc1
• InChI: InChI=1S/C23H25N9O4S2/c1-31(11-13-10-26-19-17(27-13)18(24)29-22(25)30-19)14-4-2-12(3-5-14)20(34)28-15(21(35)36)6-7-16(33)32-8-9-38-23(32)37/h2-5,10,15H,6-9,11H2,1H3,(H,28,34)(H,35,36)(H4,24,25,26,29,30)
• InChIKey: HVFDVHQZWOVSPQ-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 193.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', '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-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid?

The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid (CID 72989913) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid.

What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid?

The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)N2CCSC2=S)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid?

The InChIKey is HVFDVHQZWOVSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O4S2/c1-31(11-13-10-26-19-17(27-13)18(24)29-22(25)30-19)14-4-2-12(3-5-14)20(34)28-15(21(35)36)6-7-16(33)32-8-9-38-23(32)37/h2-5,10,15H,6-9,11H2,1H3,(H,28,34)(H,35,36)(H4,24,25,26,29,30).

What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid?

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid has a molecular weight of 555.65 g/mol, XLogP of 1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 12 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-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid is sourced from PubChem (CID 72989913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).