dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

C28H36Cl2N8O5 — CID 13126113

About dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate (PubChem CID 13126113) has the molecular formula C28H36Cl2N8O5 and a molecular weight of 635.55 g/mol. Its IUPAC name is dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
• PubChem CID: 13126113
• Molecular Formula: C28H36Cl2N8O5
• Molecular Weight: 635.55 g/mol
• Exact Mass: 634.22
• IUPAC Name: dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
• SMILES: CCCCOC(=O)CCC(NC(=O)c1cc(Cl)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c(Cl)c1)C(=O)OCCCC
• InChI: InChI=1S/C28H36Cl2N8O5/c1-4-6-10-42-21(39)9-8-20(27(41)43-11-7-5-2)35-26(40)16-12-18(29)23(19(30)13-16)38(3)15-17-14-33-25-22(34-17)24(31)36-28(32)37-25/h12-14,20H,4-11,15H2,1-3H3,(H,35,40)(H4,31,32,33,36,37)
• InChIKey: ZFYMHDCVGAVTMX-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 188.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?

The IUPAC name of dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate (CID 13126113) is dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.

What is the SMILES notation for dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?

The canonical SMILES for dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate is CCCCOC(=O)CCC(NC(=O)c1cc(Cl)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c(Cl)c1)C(=O)OCCCC.

What is the InChIKey of dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?

The InChIKey is ZFYMHDCVGAVTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N8O5/c1-4-6-10-42-21(39)9-8-20(27(41)43-11-7-5-2)35-26(40)16-12-18(29)23(19(30)13-16)38(3)15-17-14-33-25-22(34-17)24(31)36-28(32)37-25/h12-14,20H,4-11,15H2,1-3H3,(H,35,40)(H4,31,32,33,36,37).

What are the key properties of dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?

dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate has a molecular weight of 635.55 g/mol, XLogP of 4.09, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 13126113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).