N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide

C28H45N7O5 — CID 118055038

About N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide

N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide (PubChem CID 118055038) has the molecular formula C28H45N7O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide.

Molecular Properties

• Compound Name: N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide
• PubChem CID: 118055038
• Molecular Formula: C28H45N7O5
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.35
• IUPAC Name: N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide
• SMILES: CCCCCc1ccc(-c2cn(CCCNCC(=O)N(CCOC)CC(=O)N(CCOC)CC(N)=O)nn2)cc1
• InChI: InChI=1S/C28H45N7O5/c1-4-5-6-8-23-9-11-24(12-10-23)25-20-35(32-31-25)14-7-13-30-19-27(37)34(16-18-40-3)22-28(38)33(15-17-39-2)21-26(29)36/h9-12,20,30H,4-8,13-19,21-22H2,1-3H3,(H2,29,36)
• InChIKey: OQDWKCILJFQWCN-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 144.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide?

The IUPAC name of N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide (CID 118055038) is N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide.

What is the SMILES notation for N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide?

The canonical SMILES for N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide is CCCCCc1ccc(-c2cn(CCCNCC(=O)N(CCOC)CC(=O)N(CCOC)CC(N)=O)nn2)cc1.

What is the InChIKey of N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide?

The InChIKey is OQDWKCILJFQWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N7O5/c1-4-5-6-8-23-9-11-24(12-10-23)25-20-35(32-31-25)14-7-13-30-19-27(37)34(16-18-40-3)22-28(38)33(15-17-39-2)21-26(29)36/h9-12,20,30H,4-8,13-19,21-22H2,1-3H3,(H2,29,36).

What are the key properties of N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide?

N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide has a molecular weight of 559.71 g/mol, XLogP of 1.09, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-amino-2-oxoethyl)-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-[3-[4-(4-pentylphenyl)triazol-1-yl]propylamino]acetamide is sourced from PubChem (CID 118055038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).