3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid

C33H42N2O6S — CID 67059148

About 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid

3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid (PubChem CID 67059148) has the molecular formula C33H42N2O6S and a molecular weight of 594.77 g/mol. Its IUPAC name is 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid
• PubChem CID: 67059148
• Molecular Formula: C33H42N2O6S
• Molecular Weight: 594.77 g/mol
• Exact Mass: 594.28
• IUPAC Name: 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid
• SMILES: COc1ccc(-c2cccc(CCC(=O)O)c2)cc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C33H42N2O6S/c1-33(2,20-24-17-25-9-5-6-10-26(25)18-24)34-21-29(36)22-35(3)42(39,40)31-19-28(13-14-30(31)41-4)27-11-7-8-23(16-27)12-15-32(37)38/h5-11,13-14,16,19,24,29,34,36H,12,15,17-18,20-22H2,1-4H3,(H,37,38)
• InChIKey: MGDMYCYUCWHBMR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.77
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid (CID 67059148) is 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid is COc1ccc(-c2cccc(CCC(=O)O)c2)cc1S(=O)(=O)N(C)CC(O)CNC(C)(C)CC1Cc2ccccc2C1.

What is the InChIKey of 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid?

The InChIKey is MGDMYCYUCWHBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O6S/c1-33(2,20-24-17-25-9-5-6-10-26(25)18-24)34-21-29(36)22-35(3)42(39,40)31-19-28(13-14-30(31)41-4)27-11-7-8-23(16-27)12-15-32(37)38/h5-11,13-14,16,19,24,29,34,36H,12,15,17-18,20-22H2,1-4H3,(H,37,38).

What are the key properties of 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid?

3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid has a molecular weight of 594.77 g/mol, XLogP of 4.53, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-4-methoxyphenyl]phenyl]propanoic acid is sourced from PubChem (CID 67059148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).