2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane

C39H50N8O9 — CID 158403947

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane (PubChem CID 158403947) has the molecular formula C39H50N8O9 and a molecular weight of 774.88 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane
• PubChem CID: 158403947
• Molecular Formula: C39H50N8O9
• Molecular Weight: 774.88 g/mol
• Exact Mass: 774.37
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane
• SMILES: CC.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)CCCOCCOCCC(=O)CCCNC(=O)c4ccccc4)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C37H44N8O9.C2H6/c38-37-44-32-31(35(50)45-37)42-27(23-41-32)22-40-26-12-10-25(11-13-26)34(49)43-30(36(51)52)15-14-28(46)9-5-18-53-20-21-54-19-16-29(47)8-4-17-39-33(48)24-6-2-1-3-7-24;1-2/h1-3,6-7,10-13,23,30,40H,4-5,8-9,14-22H2,(H,39,48)(H,43,49)(H,51,52)(H3,38,41,44,45,50);1-2H3
• InChIKey: GYLDNWCAZQKXES-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 257.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.88
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane (CID 158403947) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane is CC.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)CCCOCCOCCC(=O)CCCNC(=O)c4ccccc4)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane?

The InChIKey is GYLDNWCAZQKXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O9.C2H6/c38-37-44-32-31(35(50)45-37)42-27(23-41-32)22-40-26-12-10-25(11-13-26)34(49)43-30(36(51)52)15-14-28(46)9-5-18-53-20-21-54-19-16-29(47)8-4-17-39-33(48)24-6-2-1-3-7-24;1-2/h1-3,6-7,10-13,23,30,40H,4-5,8-9,14-22H2,(H,39,48)(H,43,49)(H,51,52)(H3,38,41,44,45,50);1-2H3.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane has a molecular weight of 774.88 g/mol, XLogP of 3.45, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane is sourced from PubChem (CID 158403947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).