4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid

C28H32N10O5 — CID 70810322

About 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid

4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid (PubChem CID 70810322) has the molecular formula C28H32N10O5 and a molecular weight of 588.63 g/mol. Its IUPAC name is 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid
• PubChem CID: 70810322
• Molecular Formula: C28H32N10O5
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.26
• IUPAC Name: 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)OCc2ccc(CNN)cc2)cc1
• InChI: InChI=1S/C28H32N10O5/c1-38(14-19-13-32-25-23(34-19)24(29)36-28(30)37-25)20-8-6-18(7-9-20)26(41)35-21(10-11-22(39)40)27(42)43-15-17-4-2-16(3-5-17)12-33-31/h2-9,13,21,33H,10-12,14-15,31H2,1H3,(H,35,41)(H,39,40)(H4,29,30,32,36,37)
• InChIKey: FMWHQENZVNOCJE-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 237.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid (CID 70810322) is 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)OCc2ccc(CNN)cc2)cc1.

What is the InChIKey of 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid?

The InChIKey is FMWHQENZVNOCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O5/c1-38(14-19-13-32-25-23(34-19)24(29)36-28(30)37-25)20-8-6-18(7-9-20)26(41)35-21(10-11-22(39)40)27(42)43-15-17-4-2-16(3-5-17)12-33-31/h2-9,13,21,33H,10-12,14-15,31H2,1H3,(H,35,41)(H,39,40)(H4,29,30,32,36,37).

What are the key properties of 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid?

4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid has a molecular weight of 588.63 g/mol, XLogP of 0.89, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 70810322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).