3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid

C32H44N4O5S — CID 170297469

About 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 170297469) has the molecular formula C32H44N4O5S and a molecular weight of 596.79 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 170297469
• Molecular Formula: C32H44N4O5S
• Molecular Weight: 596.79 g/mol
• Exact Mass: 596.30
• IUPAC Name: 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: C/C=C/C=C\C(=C\c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@H](N)CC(C)(C)C)c1C)CC1CCCC1
• InChI: InChI=1S/C32H44N4O5S/c1-6-7-8-14-24(17-23-12-9-10-13-23)18-28-22(2)29(41-21-26(33)20-32(3,4)5)35-31(34-28)36-42(39,40)27-16-11-15-25(19-27)30(37)38/h6-8,11,14-16,18-19,23,26H,9-10,12-13,17,20-21,33H2,1-5H3,(H,37,38)(H,34,35,36)/b7-6+,14-8-,24-18-/t26-/m1/s1
• InChIKey: FOBSPIYLCZWNPR-SRWHFFGZSA-N
• XLogP: 6.52
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.79
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid (CID 170297469) is 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid is C/C=C/C=C\C(=C\c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@H](N)CC(C)(C)C)c1C)CC1CCCC1.

What is the InChIKey of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is FOBSPIYLCZWNPR-SRWHFFGZSA-N. The full InChI is InChI=1S/C32H44N4O5S/c1-6-7-8-14-24(17-23-12-9-10-13-23)18-28-22(2)29(41-21-26(33)20-32(3,4)5)35-31(34-28)36-42(39,40)27-16-11-15-25(19-27)30(37)38/h6-8,11,14-16,18-19,23,26H,9-10,12-13,17,20-21,33H2,1-5H3,(H,37,38)(H,34,35,36)/b7-6+,14-8-,24-18-/t26-/m1/s1.

What are the key properties of 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 596.79 g/mol, XLogP of 6.52, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[(1E,3Z,5E)-2-(cyclopentylmethyl)hepta-1,3,5-trienyl]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 170297469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).