N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid

C33H42F2N4O6S — CID 162101739

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid (PubChem CID 162101739) has the molecular formula C33H42F2N4O6S and a molecular weight of 660.78 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid
• PubChem CID: 162101739
• Molecular Formula: C33H42F2N4O6S
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.28
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)N(C)C3CCN(C)C3)cc2)c1.O=CO
• InChI: InChI=1S/C32H40F2N4O4S.CH2O2/c1-4-22-6-5-7-23(14-22)19-35-20-31(39)30(17-24-15-26(33)18-27(34)16-24)36-32(40)25-8-10-29(11-9-25)43(41,42)38(3)28-12-13-37(2)21-28;2-1-3/h5-11,14-16,18,28,30-31,35,39H,4,12-13,17,19-21H2,1-3H3,(H,36,40);1H,(H,2,3)/t28?,30-,31+;/m0./s1
• InChIKey: ZEZBLRGRJMQCRP-UEFHJABPSA-N
• XLogP: 3.04
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid (CID 162101739) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)N(C)C3CCN(C)C3)cc2)c1.O=CO.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid?

The InChIKey is ZEZBLRGRJMQCRP-UEFHJABPSA-N. The full InChI is InChI=1S/C32H40F2N4O4S.CH2O2/c1-4-22-6-5-7-23(14-22)19-35-20-31(39)30(17-24-15-26(33)18-27(34)16-24)36-32(40)25-8-10-29(11-9-25)43(41,42)38(3)28-12-13-37(2)21-28;2-1-3/h5-11,14-16,18,28,30-31,35,39H,4,12-13,17,19-21H2,1-3H3,(H,36,40);1H,(H,2,3)/t28?,30-,31+;/m0./s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid has a molecular weight of 660.78 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid is sourced from PubChem (CID 162101739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).