2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid

C42H49NO9S — CID 175655171

About 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid

2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid (PubChem CID 175655171) has the molecular formula C42H49NO9S and a molecular weight of 743.92 g/mol. Its IUPAC name is 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
• PubChem CID: 175655171
• Molecular Formula: C42H49NO9S
• Molecular Weight: 743.92 g/mol
• Exact Mass: 743.31
• IUPAC Name: 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
• SMILES: C=C(C)[C@@H]1C[C@@H](c2cc(S(=O)(=O)N(C)CCOc3ccccc3)ccc2OC)[C@@H](CCCC)O[C@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O
• InChI: InChI=1S/C42H49NO9S/c1-6-7-18-40-36(35-26-33(20-22-38(35)48-5)53(46,47)43(4)23-24-49-30-14-10-8-11-15-30)27-34(29(2)3)42(52-40)37-25-32(51-31-16-12-9-13-17-31)19-21-39(37)50-28-41(44)45/h8-17,19-22,25-26,34,36,40,42H,2,6-7,18,23-24,27-28H2,1,3-5H3,(H,44,45)/t34-,36-,40+,42+/m0/s1
• InChIKey: OAXQVTNPFKAKJT-QDLLHZFWSA-N
• XLogP: 8.65
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.92
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid (CID 175655171) is 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid is C=C(C)[C@@H]1C[C@@H](c2cc(S(=O)(=O)N(C)CCOc3ccccc3)ccc2OC)[C@@H](CCCC)O[C@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid?

The InChIKey is OAXQVTNPFKAKJT-QDLLHZFWSA-N. The full InChI is InChI=1S/C42H49NO9S/c1-6-7-18-40-36(35-26-33(20-22-38(35)48-5)53(46,47)43(4)23-24-49-30-14-10-8-11-15-30)27-34(29(2)3)42(52-40)37-25-32(51-31-16-12-9-13-17-31)19-21-39(37)50-28-41(44)45/h8-17,19-22,25-26,34,36,40,42H,2,6-7,18,23-24,27-28H2,1,3-5H3,(H,44,45)/t34-,36-,40+,42+/m0/s1.

What are the key properties of 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid?

2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid has a molecular weight of 743.92 g/mol, XLogP of 8.65, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid is sourced from PubChem (CID 175655171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).