4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde

C38H54N10O9 — CID 143878031

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde (PubChem CID 143878031) has the molecular formula C38H54N10O9 and a molecular weight of 794.91 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde.

Molecular Properties

• Compound Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde
• PubChem CID: 143878031
• Molecular Formula: C38H54N10O9
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.41
• IUPAC Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde
• SMILES: C=O.CC.CC(C)(C)C(C)(OCCNC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)OCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C35H46N10O8.C2H6.CH2O/c1-34(2,3)35(4,53-19-16-38-26(47)13-17-45-27(48)11-12-28(45)49)52-18-15-37-25(46)6-5-14-39-31(50)22-7-9-23(10-8-22)40-20-24-21-41-30-29(42-24)32(51)44-33(36)43-30;2*1-2/h7-12,21,40H,5-6,13-20H2,1-4H3,(H,37,46)(H,38,47)(H,39,50)(H3,36,41,43,44,51);1-2H3;1H2
• InChIKey: GXKNZVSTROYWKT-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 269.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde?

The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde (CID 143878031) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde.

What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde?

The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde is C=O.CC.CC(C)(C)C(C)(OCCNC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)OCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde?

The InChIKey is GXKNZVSTROYWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N10O8.C2H6.CH2O/c1-34(2,3)35(4,53-19-16-38-26(47)13-17-45-27(48)11-12-28(45)49)52-18-15-37-25(46)6-5-14-39-31(50)22-7-9-23(10-8-22)40-20-24-21-41-30-29(42-24)32(51)44-33(36)43-30;2*1-2/h7-12,21,40H,5-6,13-20H2,1-4H3,(H,37,46)(H,38,47)(H,39,50)(H3,36,41,43,44,51);1-2H3;1H2.

What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde?

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde has a molecular weight of 794.91 g/mol, XLogP of 1.60, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde is sourced from PubChem (CID 143878031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).