2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid

C34H39N5O8S — CID 20707426

About 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid

2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid (PubChem CID 20707426) has the molecular formula C34H39N5O8S and a molecular weight of 677.78 g/mol. Its IUPAC name is 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid
• PubChem CID: 20707426
• Molecular Formula: C34H39N5O8S
• Molecular Weight: 677.78 g/mol
• Exact Mass: 677.25
• IUPAC Name: 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(C)(C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C34H39N5O8S/c1-18-9-11-26(46-34(5,6)33(41)42)27(15-18)47-48(43)38-23-16-22(10-12-25(23)44-8)30-36-31-28(24(35-7)17-39(31)37-30)32(40)45-29-20(3)13-19(2)14-21(29)4/h9-12,15-17,19-21,29,38H,13-14H2,1-6,8H3,(H,36,37)(H,41,42)
• InChIKey: AISRMAIZPFBIKG-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 157.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.78
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid (CID 20707426) is 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid is [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(C)(C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid?

The InChIKey is AISRMAIZPFBIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O8S/c1-18-9-11-26(46-34(5,6)33(41)42)27(15-18)47-48(43)38-23-16-22(10-12-25(23)44-8)30-36-31-28(24(35-7)17-39(31)37-30)32(40)45-29-20(3)13-19(2)14-21(29)4/h9-12,15-17,19-21,29,38H,13-14H2,1-6,8H3,(H,36,37)(H,41,42).

What are the key properties of 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid?

2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 677.78 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 20707426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).