3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide

C25H42F3N3O5S — CID 68608107

About 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide

3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide (PubChem CID 68608107) has the molecular formula C25H42F3N3O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide
• PubChem CID: 68608107
• Molecular Formula: C25H42F3N3O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.28
• IUPAC Name: 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide
• SMILES: CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cccc(OC(F)(F)F)c1)[C@@H](O)CNCCC(C)C
• InChI: InChI=1S/C25H42F3N3O5S/c1-5-13-31(14-6-2)37(34,35)15-11-24(33)30-22(23(32)18-29-12-10-19(3)4)17-20-8-7-9-21(16-20)36-25(26,27)28/h7-9,16,19,22-23,29,32H,5-6,10-15,17-18H2,1-4H3,(H,30,33)/t22-,23-/m0/s1
• InChIKey: PLDUFBUXTVVSAL-GOTSBHOMSA-N
• XLogP: 3.45
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide?

The IUPAC name of 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide (CID 68608107) is 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide.

What is the SMILES notation for 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide?

The canonical SMILES for 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cccc(OC(F)(F)F)c1)[C@@H](O)CNCCC(C)C.

What is the InChIKey of 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide?

The InChIKey is PLDUFBUXTVVSAL-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H42F3N3O5S/c1-5-13-31(14-6-2)37(34,35)15-11-24(33)30-22(23(32)18-29-12-10-19(3)4)17-20-8-7-9-21(16-20)36-25(26,27)28/h7-9,16,19,22-23,29,32H,5-6,10-15,17-18H2,1-4H3,(H,30,33)/t22-,23-/m0/s1.

What are the key properties of 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide?

3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide has a molecular weight of 553.69 g/mol, XLogP of 3.45, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dipropylsulfamoyl)-N-[(2S,3S)-3-hydroxy-4-(3-methylbutylamino)-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]propanamide is sourced from PubChem (CID 68608107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).