2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide

C34H52ClN7O4 — CID 20686505

About 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide

2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide (PubChem CID 20686505) has the molecular formula C34H52ClN7O4 and a molecular weight of 658.29 g/mol. Its IUPAC name is 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide.

Molecular Properties

• Compound Name: 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide
• PubChem CID: 20686505
• Molecular Formula: C34H52ClN7O4
• Molecular Weight: 658.29 g/mol
• Exact Mass: 657.38
• IUPAC Name: 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide
• SMILES: CCCCCCCCC(Oc1ccccc1NC(=O)CNC(C)=O)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C34H52ClN7O4/c1-10-11-12-13-14-15-20-25(46-24-19-17-16-18-23(24)37-26(44)21-36-22(2)43)30(45)38-34(8,9)33(6,7)31-40-39-29-27(35)28(32(3,4)5)41-42(29)31/h16-19,25,41H,10-15,20-21H2,1-9H3,(H,36,43)(H,37,44)(H,38,45)
• InChIKey: CARJHCZDGBONOI-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 142.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.29
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide?

The IUPAC name of 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide (CID 20686505) is 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide.

What is the SMILES notation for 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide?

The canonical SMILES for 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide is CCCCCCCCC(Oc1ccccc1NC(=O)CNC(C)=O)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.

What is the InChIKey of 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide?

The InChIKey is CARJHCZDGBONOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52ClN7O4/c1-10-11-12-13-14-15-20-25(46-24-19-17-16-18-23(24)37-26(44)21-36-22(2)43)30(45)38-34(8,9)33(6,7)31-40-39-29-27(35)28(32(3,4)5)41-42(29)31/h16-19,25,41H,10-15,20-21H2,1-9H3,(H,36,43)(H,37,44)(H,38,45).

What are the key properties of 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide?

2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide has a molecular weight of 658.29 g/mol, XLogP of 6.45, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide is sourced from PubChem (CID 20686505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).