3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide

C30H44N10O6 — CID 159104013

About 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide (PubChem CID 159104013) has the molecular formula C30H44N10O6 and a molecular weight of 640.75 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide
• PubChem CID: 159104013
• Molecular Formula: C30H44N10O6
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.34
• IUPAC Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide
• SMILES: Cc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCN(C(=O)CCOCCOCCOCCOCCN)C3CCC3)c2n1
• InChI: InChI=1S/C30H44N10O6/c1-21-33-28(32)27-29(34-21)39(30(42)35-27)20-22-5-6-25-24(19-22)36-37-40(25)10-9-38(23-3-2-4-23)26(41)7-11-43-13-15-45-17-18-46-16-14-44-12-8-31/h5-6,19,23H,2-4,7-18,20,31H2,1H3,(H,35,42)(H2,32,33,34)
• InChIKey: KDQLRTGNUKYZMP-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 203.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide?

The IUPAC name of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide (CID 159104013) is 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide.

What is the SMILES notation for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide?

The canonical SMILES for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide is Cc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCN(C(=O)CCOCCOCCOCCOCCN)C3CCC3)c2n1.

What is the InChIKey of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide?

The InChIKey is KDQLRTGNUKYZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N10O6/c1-21-33-28(32)27-29(34-21)39(30(42)35-27)20-22-5-6-25-24(19-22)36-37-40(25)10-9-38(23-3-2-4-23)26(41)7-11-43-13-15-45-17-18-46-16-14-44-12-8-31/h5-6,19,23H,2-4,7-18,20,31H2,1H3,(H,35,42)(H2,32,33,34).

What are the key properties of 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide?

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide has a molecular weight of 640.75 g/mol, XLogP of 0.60, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide is sourced from PubChem (CID 159104013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).