3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide

C51H72N6O8S — CID 90797291

About 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide

3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide (PubChem CID 90797291) has the molecular formula C51H72N6O8S and a molecular weight of 929.24 g/mol. Its IUPAC name is 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide.

Molecular Properties

• Compound Name: 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide
• PubChem CID: 90797291
• Molecular Formula: C51H72N6O8S
• Molecular Weight: 929.24 g/mol
• Exact Mass: 928.51
• IUPAC Name: 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide
• SMILES: O=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Nc4cc(C(C)(C)CC)ccc4OC(CCCCCCCCCCCC)C(=O)NCCC(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C51H72N6O6.O2S/c1-10-12-13-14-15-16-17-18-19-20-21-43(49(60)53-27-26-44(58)59)62-42-25-24-38(51(7,8)11-2)31-40(42)54-39-30-37(23-22-34(39)4)47-55-48-45(41(52-9)32-57(48)56-47)50(61)63-46-35(5)28-33(3)29-36(46)6;1-3-2/h22-25,30-33,35-36,43,46,54H,10-21,26-29H2,1-8H3,(H,53,60)(H,55,56)(H,58,59)
• InChIKey: OMTZXBMUBPEVNM-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 185.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.24
LogP ≤ 5	11.83
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 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide?

The IUPAC name of 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide (CID 90797291) is 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide.

What is the SMILES notation for 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide?

The canonical SMILES for 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide is O=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Nc4cc(C(C)(C)CC)ccc4OC(CCCCCCCCCCCC)C(=O)NCCC(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide?

The InChIKey is OMTZXBMUBPEVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72N6O6.O2S/c1-10-12-13-14-15-16-17-18-19-20-21-43(49(60)53-27-26-44(58)59)62-42-25-24-38(51(7,8)11-2)31-40(42)54-39-30-37(23-22-34(39)4)47-55-48-45(41(52-9)32-57(48)56-47)50(61)63-46-35(5)28-33(3)29-36(46)6;1-3-2/h22-25,30-33,35-36,43,46,54H,10-21,26-29H2,1-8H3,(H,53,60)(H,55,56)(H,58,59);.

What are the key properties of 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide?

3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide has a molecular weight of 929.24 g/mol, XLogP of 11.83, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide is sourced from PubChem (CID 90797291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).