3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

C30H40N2O5S2 — CID 67059231

About 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 67059231) has the molecular formula C30H40N2O5S2 and a molecular weight of 572.79 g/mol. Its IUPAC name is 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
• PubChem CID: 67059231
• Molecular Formula: C30H40N2O5S2
• Molecular Weight: 572.79 g/mol
• Exact Mass: 572.24
• IUPAC Name: 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
• SMILES: Cc1ccsc1CCCC(C)(C)NCC(O)CN(C)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1
• InChI: InChI=1S/C30H40N2O5S2/c1-22-15-17-38-28(22)12-7-16-30(2,3)31-20-26(33)21-32(4)39(36,37)27-11-6-10-25(19-27)24-9-5-8-23(18-24)13-14-29(34)35/h5-6,8-11,15,17-19,26,31,33H,7,12-14,16,20-21H2,1-4H3,(H,34,35)
• InChIKey: KMWFLLOVCZVDDT-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (CID 67059231) is 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is Cc1ccsc1CCCC(C)(C)NCC(O)CN(C)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1.

What is the InChIKey of 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

The InChIKey is KMWFLLOVCZVDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5S2/c1-22-15-17-38-28(22)12-7-16-30(2,3)31-20-26(33)21-32(4)39(36,37)27-11-6-10-25(19-27)24-9-5-8-23(18-24)13-14-29(34)35/h5-6,8-11,15,17-19,26,31,33H,7,12-14,16,20-21H2,1-4H3,(H,34,35).

What are the key properties of 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?

3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 572.79 g/mol, XLogP of 5.11, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[2-hydroxy-3-[[2-methyl-5-(3-methylthiophen-2-yl)pentan-2-yl]amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67059231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).