3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid

C39H52N4O7S — CID 163245228

About 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid

3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 163245228) has the molecular formula C39H52N4O7S and a molecular weight of 720.93 g/mol. Its IUPAC name is 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid
• PubChem CID: 163245228
• Molecular Formula: C39H52N4O7S
• Molecular Weight: 720.93 g/mol
• Exact Mass: 720.36
• IUPAC Name: 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)C)NC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C39H52N4O7S/c1-25(2)18-29(40-30-22-39(23-30)14-16-43(17-15-39)37(46)50-38(5,6)7)24-49-31-20-33(35-26(3)10-8-11-27(35)4)41-34(21-31)42-51(47,48)32-13-9-12-28(19-32)36(44)45/h8-13,19-21,25,29-30,40H,14-18,22-24H2,1-7H3,(H,41,42)(H,44,45)/t29-/m1/s1
• InChIKey: YXNKZLZOPVQBFA-GDLZYMKVSA-N
• XLogP: 7.43
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.93
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid (CID 163245228) is 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)C)NC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid?

The InChIKey is YXNKZLZOPVQBFA-GDLZYMKVSA-N. The full InChI is InChI=1S/C39H52N4O7S/c1-25(2)18-29(40-30-22-39(23-30)14-16-43(17-15-39)37(46)50-38(5,6)7)24-49-31-20-33(35-26(3)10-8-11-27(35)4)41-34(21-31)42-51(47,48)32-13-9-12-28(19-32)36(44)45/h8-13,19-21,25,29-30,40H,14-18,22-24H2,1-7H3,(H,41,42)(H,44,45)/t29-/m1/s1.

What are the key properties of 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid?

3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 720.93 g/mol, XLogP of 7.43, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163245228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).