2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

C26H34BrN3O4S — CID 132629402

About 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 132629402) has the molecular formula C26H34BrN3O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
• PubChem CID: 132629402
• Molecular Formula: C26H34BrN3O4S
• Molecular Weight: 564.55 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
• SMILES: CCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
• InChI: InChI=1S/C26H34BrN3O4S/c1-4-24(26(32)28-21-12-8-9-13-21)29(17-20-10-6-5-7-11-20)25(31)18-30(35(3,33)34)22-14-15-23(27)19(2)16-22/h5-7,10-11,14-16,21,24H,4,8-9,12-13,17-18H2,1-3H3,(H,28,32)
• InChIKey: DVTBTHRSGVMZDX-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?

The IUPAC name of 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (CID 132629402) is 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.

What is the SMILES notation for 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?

The canonical SMILES for 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O.

What is the InChIKey of 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?

The InChIKey is DVTBTHRSGVMZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O4S/c1-4-24(26(32)28-21-12-8-9-13-21)29(17-20-10-6-5-7-11-20)25(31)18-30(35(3,33)34)22-14-15-23(27)19(2)16-22/h5-7,10-11,14-16,21,24H,4,8-9,12-13,17-18H2,1-3H3,(H,28,32).

What are the key properties of 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?

2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 564.55 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132629402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).