3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

C28H35FN4O3S — CID 11398387

About 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide

3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 11398387) has the molecular formula C28H35FN4O3S and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

• Compound Name: 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
• PubChem CID: 11398387
• Molecular Formula: C28H35FN4O3S
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.24
• IUPAC Name: 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
• SMILES: C[C@@H](NC(=O)c1cc(CNCC(C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
• InChI: InChI=1S/C28H35FN4O3S/c1-20(23-10-12-25(29)13-11-23)32-27(34)24-14-22(15-26(16-24)33(3)37(4,35)36)18-31-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20,31H,17-19,30H2,1-4H3,(H,32,34)/t20-,28?/m1/s1
• InChIKey: CPAFBRTWZJENDO-HFLPEKOISA-N
• XLogP: 3.76
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?

The IUPAC name of 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide (CID 11398387) is 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide.

What is the SMILES notation for 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?

The canonical SMILES for 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is C[C@@H](NC(=O)c1cc(CNCC(C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.

What is the InChIKey of 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?

The InChIKey is CPAFBRTWZJENDO-HFLPEKOISA-N. The full InChI is InChI=1S/C28H35FN4O3S/c1-20(23-10-12-25(29)13-11-23)32-27(34)24-14-22(15-26(16-24)33(3)37(4,35)36)18-31-19-28(2,30)17-21-8-6-5-7-9-21/h5-16,20,31H,17-19,30H2,1-4H3,(H,32,34)/t20-,28?/m1/s1.

What are the key properties of 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide?

3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 526.68 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2-amino-2-methyl-3-phenylpropyl)amino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 11398387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).