2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid

C50H62N6O9S — CID 20707422

About 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid

2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid (PubChem CID 20707422) has the molecular formula C50H62N6O9S and a molecular weight of 923.15 g/mol. Its IUPAC name is 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid
• PubChem CID: 20707422
• Molecular Formula: C50H62N6O9S
• Molecular Weight: 923.15 g/mol
• Exact Mass: 922.43
• IUPAC Name: 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(=O)Nc4ccccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C50H62N6O9S/c1-10-11-12-13-14-15-20-41(47(57)58)62-39-19-17-16-18-36(39)52-49(60)63-40-24-23-35(50(6,7)8)28-42(40)65-66(61)55-37-27-34(22-21-31(37)3)45-53-46-43(38(51-9)29-56(46)54-45)48(59)64-44-32(4)25-30(2)26-33(44)5/h16-19,21-24,27-30,32-33,41,44,55H,10-15,20,25-26H2,1-8H3,(H,52,60)(H,53,54)(H,57,58)
• InChIKey: AVLZJZFLHVDRAR-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 186.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.15
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid?

The IUPAC name of 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid (CID 20707422) is 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid.

What is the SMILES notation for 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid?

The canonical SMILES for 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid is [C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C(C)(C)C)ccc4OC(=O)Nc4ccccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid?

The InChIKey is AVLZJZFLHVDRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N6O9S/c1-10-11-12-13-14-15-20-41(47(57)58)62-39-19-17-16-18-36(39)52-49(60)63-40-24-23-35(50(6,7)8)28-42(40)65-66(61)55-37-27-34(22-21-31(37)3)45-53-46-43(38(51-9)29-56(46)54-45)48(59)64-44-32(4)25-30(2)26-33(44)5/h16-19,21-24,27-30,32-33,41,44,55H,10-15,20,25-26H2,1-8H3,(H,52,60)(H,53,54)(H,57,58).

What are the key properties of 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid?

2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid has a molecular weight of 923.15 g/mol, XLogP of 11.98, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]sulfinamoyloxyphenoxy]carbonylamino]phenoxy]decanoic acid is sourced from PubChem (CID 20707422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).