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]decanoic acid

C40H51N5O8S — CID 20707427

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]decanoic 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]decanoic acid (PubChem CID 20707427) has the molecular formula C40H51N5O8S and a molecular weight of 761.94 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]decanoic 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]decanoic acid
• PubChem CID: 20707427
• Molecular Formula: C40H51N5O8S
• Molecular Weight: 761.94 g/mol
• Exact Mass: 761.35
• 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]decanoic acid
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C40H51N5O8S/c1-8-9-10-11-12-13-14-33(39(46)47)51-32-17-15-24(2)21-34(32)53-54(49)44-29-22-28(16-18-31(29)50-7)37-42-38-35(30(41-6)23-45(38)43-37)40(48)52-36-26(4)19-25(3)20-27(36)5/h15-18,21-23,25-27,33,36,44H,8-14,19-20H2,1-5,7H3,(H,42,43)(H,46,47)
• InChIKey: URMMVVNRIKXWTE-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 157.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.94
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[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]decanoic 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]decanoic acid (CID 20707427) 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]decanoic 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]decanoic 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]decanoic acid is [C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCCCC)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]decanoic acid?

The InChIKey is URMMVVNRIKXWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O8S/c1-8-9-10-11-12-13-14-33(39(46)47)51-32-17-15-24(2)21-34(32)53-54(49)44-29-22-28(16-18-31(29)50-7)37-42-38-35(30(41-6)23-45(38)43-37)40(48)52-36-26(4)19-25(3)20-27(36)5/h15-18,21-23,25-27,33,36,44H,8-14,19-20H2,1-5,7H3,(H,42,43)(H,46,47).

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]decanoic 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]decanoic acid has a molecular weight of 761.94 g/mol, XLogP of 9.08, 18 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]decanoic acid is sourced from PubChem (CID 20707427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).