3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide

C33H42F2N4O5S — CID 69320676

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 69320676) has the molecular formula C33H42F2N4O5S and a molecular weight of 644.79 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 69320676
• Molecular Formula: C33H42F2N4O5S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.28
• IUPAC Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C33H42F2N4O5S/c1-4-11-38(12-5-2)32(41)25-14-22(3)15-26(19-25)33(42)39(13-10-23-6-8-29(9-7-23)45(37,43)44)21-31(40)30(36)18-24-16-27(34)20-28(35)17-24/h6-9,14-17,19-20,30-31,40H,4-5,10-13,18,21,36H2,1-3H3,(H2,37,43,44)/t30-,31+/m0/s1
• InChIKey: MTGJCYGPNJDAGM-IOWSJCHKSA-N
• XLogP: 3.80
• TPSA: 147.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide (CID 69320676) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide?

The InChIKey is MTGJCYGPNJDAGM-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H42F2N4O5S/c1-4-11-38(12-5-2)32(41)25-14-22(3)15-26(19-25)33(42)39(13-10-23-6-8-29(9-7-23)45(37,43)44)21-31(40)30(36)18-24-16-27(34)20-28(35)17-24/h6-9,14-17,19-20,30-31,40H,4-5,10-13,18,21,36H2,1-3H3,(H2,37,43,44)/t30-,31+/m0/s1.

What are the key properties of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide?

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 644.79 g/mol, XLogP of 3.80, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-5-methyl-1-N,1-N-dipropyl-3-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 69320676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).