3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide

C25H41F4N3O4S — CID 68607591

About 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide

3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide (PubChem CID 68607591) has the molecular formula C25H41F4N3O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide
• PubChem CID: 68607591
• Molecular Formula: C25H41F4N3O4S
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide
• SMILES: CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(C(F)(F)F)c1)[C@@H](O)CNCCC(C)C
• InChI: InChI=1S/C25H41F4N3O4S/c1-5-10-32(11-6-2)37(35,36)12-8-24(34)31-22(23(33)17-30-9-7-18(3)4)15-19-13-20(25(27,28)29)16-21(26)14-19/h13-14,16,18,22-23,30,33H,5-12,15,17H2,1-4H3,(H,31,34)/t22-,23-/m0/s1
• InChIKey: XZFGRSUXEQPDTN-GOTSBHOMSA-N
• XLogP: 3.71
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide?

The IUPAC name of 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide (CID 68607591) is 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide.

What is the SMILES notation for 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide?

The canonical SMILES for 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(C(F)(F)F)c1)[C@@H](O)CNCCC(C)C.

What is the InChIKey of 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide?

The InChIKey is XZFGRSUXEQPDTN-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H41F4N3O4S/c1-5-10-32(11-6-2)37(35,36)12-8-24(34)31-22(23(33)17-30-9-7-18(3)4)15-19-13-20(25(27,28)29)16-21(26)14-19/h13-14,16,18,22-23,30,33H,5-12,15,17H2,1-4H3,(H,31,34)/t22-,23-/m0/s1.

What are the key properties of 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide?

3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide has a molecular weight of 555.68 g/mol, XLogP of 3.71, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dipropylsulfamoyl)-N-[(2S,3S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]propanamide is sourced from PubChem (CID 68607591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).