3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid

C32H43N3O5S — CID 59162397

About 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid

3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid (PubChem CID 59162397) has the molecular formula C32H43N3O5S and a molecular weight of 581.78 g/mol. Its IUPAC name is 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid
• PubChem CID: 59162397
• Molecular Formula: C32H43N3O5S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.29
• IUPAC Name: 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid
• SMILES: CCc1cc(-c2cccc(CCC(=O)O)n2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccccc1
• InChI: InChI=1S/C32H43N3O5S/c1-5-25-21-26(29-15-9-14-27(34-29)17-19-31(37)38)16-18-30(25)41(39,40)35(4)23-28(36)22-33-32(2,3)20-10-13-24-11-7-6-8-12-24/h6-9,11-12,14-16,18,21,28,33,36H,5,10,13,17,19-20,22-23H2,1-4H3,(H,37,38)/t28-/m1/s1
• InChIKey: MGVWVTPMSOLRKE-MUUNZHRXSA-N
• XLogP: 4.70
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?

The IUPAC name of 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid (CID 59162397) is 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?

The canonical SMILES for 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid is CCc1cc(-c2cccc(CCC(=O)O)n2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1ccccc1.

What is the InChIKey of 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?

The InChIKey is MGVWVTPMSOLRKE-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H43N3O5S/c1-5-25-21-26(29-15-9-14-27(34-29)17-19-31(37)38)16-18-30(25)41(39,40)35(4)23-28(36)22-33-32(2,3)20-10-13-24-11-7-6-8-12-24/h6-9,11-12,14-16,18,21,28,33,36H,5,10,13,17,19-20,22-23H2,1-4H3,(H,37,38)/t28-/m1/s1.

What are the key properties of 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid?

3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 581.78 g/mol, XLogP of 4.70, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 59162397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).