N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C26H33N3O6S3 — CID 11642719

About N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 11642719) has the molecular formula C26H33N3O6S3 and a molecular weight of 579.77 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 11642719
• Molecular Formula: C26H33N3O6S3
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.15
• IUPAC Name: N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCN(C)S(=O)(=O)c1ccccc1S(C)(=O)=O
• InChI: InChI=1S/C26H33N3O6S3/c1-18(2)16-20(28-26(31)22-17-19-10-5-6-11-21(19)36-22)25(30)27-14-9-15-29(3)38(34,35)24-13-8-7-12-23(24)37(4,32)33/h5-8,10-13,17-18,20H,9,14-16H2,1-4H3,(H,27,30)(H,28,31)/t20-/m0/s1
• InChIKey: IEUONSFSYJUYGI-FQEVSTJZSA-N
• XLogP: 3.28
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 11642719) is N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCN(C)S(=O)(=O)c1ccccc1S(C)(=O)=O.

What is the InChIKey of N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is IEUONSFSYJUYGI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33N3O6S3/c1-18(2)16-20(28-26(31)22-17-19-10-5-6-11-21(19)36-22)25(30)27-14-9-15-29(3)38(34,35)24-13-8-7-12-23(24)37(4,32)33/h5-8,10-13,17-18,20H,9,14-16H2,1-4H3,(H,27,30)(H,28,31)/t20-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 579.77 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-[3-[methyl-(2-methylsulfonylphenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11642719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).