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]propanoic acid

C33H37N5O8S — CID 20707429

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]propanoic 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]propanoic acid (PubChem CID 20707429) has the molecular formula C33H37N5O8S and a molecular weight of 663.75 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]propanoic 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]propanoic acid
• PubChem CID: 20707429
• Molecular Formula: C33H37N5O8S
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.24
• 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]propanoic acid
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C33H37N5O8S/c1-17-8-10-26(44-21(5)32(39)40)27(14-17)46-47(42)37-23-15-22(9-11-25(23)43-7)30-35-31-28(24(34-6)16-38(31)36-30)33(41)45-29-19(3)12-18(2)13-20(29)4/h8-11,14-16,18-21,29,37H,12-13H2,1-5,7H3,(H,35,36)(H,39,40)
• InChIKey: KJVUKDGRFUFCOQ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 157.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	6.35
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]propanoic 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]propanoic acid (CID 20707429) 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]propanoic 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]propanoic 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]propanoic acid is [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(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]propanoic acid?

The InChIKey is KJVUKDGRFUFCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O8S/c1-17-8-10-26(44-21(5)32(39)40)27(14-17)46-47(42)37-23-15-22(9-11-25(23)43-7)30-35-31-28(24(34-6)16-38(31)36-30)33(41)45-29-19(3)12-18(2)13-20(29)4/h8-11,14-16,18-21,29,37H,12-13H2,1-5,7H3,(H,35,36)(H,39,40).

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]propanoic 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]propanoic acid has a molecular weight of 663.75 g/mol, XLogP of 6.35, 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]propanoic acid is sourced from PubChem (CID 20707429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).