2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide

C38H47N5O8S — CID 91584117

IUPAC2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide
SMILESO=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C38H47N5O6.O2S/c1-8-9-10-11-12-32(37(44)45)48-31-15-13-22(2)19-27(31)40-28-20-26(14-16-30(28)47-7)35-41-36-33(29(39-6)21-43(36)42-35)38(46)49-34-24(4)17-23(3)18-25(34)5;1-3-2/h13-16,19-21,23-25,32,34,40H,8-12,17-18H2,1-5,7H3,(H,41,42)(H,44,45);
InChIKeyOIQHNWQRBRETSG-UHFFFAOYSA-N
MW733.89 g/mol
LogP8.30
Rot. Bonds14

About 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide

2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide (PubChem CID 91584117) has the molecular formula C38H47N5O8S and a molecular weight of 733.89 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-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide.

Molecular Properties

Compound Name2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide
PubChem CID91584117
Molecular FormulaC38H47N5O8S
Molecular Weight733.89 g/mol
Exact Mass733.31
IUPAC Name2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide
SMILESO=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C38H47N5O6.O2S/c1-8-9-10-11-12-32(37(44)45)48-31-15-13-22(2)19-27(31)40-28-20-26(14-16-30(28)47-7)35-41-36-33(29(39-6)21-43(36)42-35)38(46)49-34-24(4)17-23(3)18-25(34)5;1-3-2/h13-16,19-21,23-25,32,34,40H,8-12,17-18H2,1-5,7H3,(H,41,42)(H,44,45);
InChIKeyOIQHNWQRBRETSG-UHFFFAOYSA-N
XLogP8.30
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.89
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide with MolForge

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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-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide?
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-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide (CID 91584117) is 2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide.
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-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide?
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-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide is O=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C)ccc4OC(CCCCCC)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-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide?
The InChIKey is OIQHNWQRBRETSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O6.O2S/c1-8-9-10-11-12-32(37(44)45)48-31-15-13-22(2)19-27(31)40-28-20-26(14-16-30(28)47-7)35-41-36-33(29(39-6)21-43(36)42-35)38(46)49-34-24(4)17-23(3)18-25(34)5;1-3-2/h13-16,19-21,23-25,32,34,40H,8-12,17-18H2,1-5,7H3,(H,41,42)(H,44,45);.
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-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide?
2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide has a molecular weight of 733.89 g/mol, XLogP of 8.30, 14 rotatable bonds, 3 hydrogen bond donors, and 10 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-methoxyanilino]-4-methylphenoxy]octanoic acid;sulfur dioxide is sourced from PubChem (CID 91584117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).