2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

C48H60N2O8S2 — CID 175659857

About 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 175659857) has the molecular formula C48H60N2O8S2 and a molecular weight of 857.15 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• PubChem CID: 175659857
• Molecular Formula: C48H60N2O8S2
• Molecular Weight: 857.15 g/mol
• Exact Mass: 856.38
• IUPAC Name: 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• SMILES: C=C(C)[C@@H]1C[C@@H](c2ccc(S(=O)(=O)N(C)CCCc3ccccc3)cc2)[C@@H](CC(C)C)O[C@H]1c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)O
• InChI: InChI=1S/C48H60N2O8S2/c1-34(2)29-46-43(39-18-20-40(21-19-39)59(53,54)49(5)26-12-17-36-13-8-6-9-14-36)32-42(35(3)4)48(58-46)44-31-41(22-23-45(44)57-33-47(51)52)60(55,56)50-27-24-38(25-28-50)30-37-15-10-7-11-16-37/h6-11,13-16,18-23,31,34,38,42-43,46,48H,3,12,17,24-30,32-33H2,1-2,4-5H3,(H,51,52)/t42-,43-,46+,48+/m0/s1
• InChIKey: PCMQNNXREMIJCG-GZNOGWAPSA-N
• XLogP: 8.90
• TPSA: 130.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.15
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 175659857) is 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@@H]1C[C@@H](c2ccc(S(=O)(=O)N(C)CCCc3ccccc3)cc2)[C@@H](CC(C)C)O[C@H]1c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The InChIKey is PCMQNNXREMIJCG-GZNOGWAPSA-N. The full InChI is InChI=1S/C48H60N2O8S2/c1-34(2)29-46-43(39-18-20-40(21-19-39)59(53,54)49(5)26-12-17-36-13-8-6-9-14-36)32-42(35(3)4)48(58-46)44-31-41(22-23-45(44)57-33-47(51)52)60(55,56)50-27-24-38(25-28-50)30-37-15-10-7-11-16-37/h6-11,13-16,18-23,31,34,38,42-43,46,48H,3,12,17,24-30,32-33H2,1-2,4-5H3,(H,51,52)/t42-,43-,46+,48+/m0/s1.

What are the key properties of 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 857.15 g/mol, XLogP of 8.90, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 175659857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).