2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide

C38H37N5O2 — CID 3191850

About 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide (PubChem CID 3191850) has the molecular formula C38H37N5O2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide
• PubChem CID: 3191850
• Molecular Formula: C38H37N5O2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.29
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide
• SMILES: O=C(NC1CCCCC1)C(c1cccc(C#Cc2ccccc2)c1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C38H37N5O2/c44-36(28-43-35-22-11-10-21-34(35)40-41-43)42(26-25-30-15-6-2-7-16-30)37(38(45)39-33-19-8-3-9-20-33)32-18-12-17-31(27-32)24-23-29-13-4-1-5-14-29/h1-2,4-7,10-18,21-22,27,33,37H,3,8-9,19-20,25-26,28H2,(H,39,45)
• InChIKey: HKNZRDAYZIXYMT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide (CID 3191850) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide is O=C(NC1CCCCC1)C(c1cccc(C#Cc2ccccc2)c1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide?

The InChIKey is HKNZRDAYZIXYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O2/c44-36(28-43-35-22-11-10-21-34(35)40-41-43)42(26-25-30-15-6-2-7-16-30)37(38(45)39-33-19-8-3-9-20-33)32-18-12-17-31(27-32)24-23-29-13-4-1-5-14-29/h1-2,4-7,10-18,21-22,27,33,37H,3,8-9,19-20,25-26,28H2,(H,39,45).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide has a molecular weight of 595.75 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclohexyl-2-[3-(2-phenylethynyl)phenyl]acetamide is sourced from PubChem (CID 3191850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).