4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid

C40H66N6O6S — CID 23558562

About 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid

4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid (PubChem CID 23558562) has the molecular formula C40H66N6O6S and a molecular weight of 759.07 g/mol. Its IUPAC name is 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid
• PubChem CID: 23558562
• Molecular Formula: C40H66N6O6S
• Molecular Weight: 759.07 g/mol
• Exact Mass: 758.48
• IUPAC Name: 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid
• SMILES: CCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)NC(C)c1nnc2cc(C(C)(C)C)[nH]n12)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C40H66N6O6S/c1-11-12-13-14-15-16-17-18-20-31(37(49)41-24-19-21-35(47)48)51-30-23-22-29(40(9,10)27-38(3,4)5)25-32(30)52-53(50)45-28(2)36-43-42-34-26-33(39(6,7)8)44-46(34)36/h22-23,25-26,28,31,44-45H,11-21,24,27H2,1-10H3,(H,41,49)(H,47,48)
• InChIKey: IWWGFUVHZKYKQO-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 159.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.07
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid?

The IUPAC name of 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid (CID 23558562) is 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid.

What is the SMILES notation for 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid?

The canonical SMILES for 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid is CCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)NC(C)c1nnc2cc(C(C)(C)C)[nH]n12)C(=O)NCCCC(=O)O.

What is the InChIKey of 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid?

The InChIKey is IWWGFUVHZKYKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N6O6S/c1-11-12-13-14-15-16-17-18-20-31(37(49)41-24-19-21-35(47)48)51-30-23-22-29(40(9,10)27-38(3,4)5)25-32(30)52-53(50)45-28(2)36-43-42-34-26-33(39(6,7)8)44-46(34)36/h22-23,25-26,28,31,44-45H,11-21,24,27H2,1-10H3,(H,41,49)(H,47,48).

What are the key properties of 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid?

4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid has a molecular weight of 759.07 g/mol, XLogP of 8.64, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid is sourced from PubChem (CID 23558562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).