2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide

C32H39N5O4S — CID 69222161

About 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide

2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide (PubChem CID 69222161) has the molecular formula C32H39N5O4S and a molecular weight of 589.76 g/mol. Its IUPAC name is 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide
• PubChem CID: 69222161
• Molecular Formula: C32H39N5O4S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.27
• IUPAC Name: 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide
• SMILES: Cc1ccc(C)n1-c1ccc([C@H](O)CNC(C)(C)Cc2cccc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)cn1
• InChI: InChI=1S/C32H39N5O4S/c1-22-8-9-23(2)37(22)30-15-12-27(20-34-30)29(38)21-36-32(3,4)18-26-7-5-6-25(16-26)17-31(39)35-19-24-10-13-28(14-11-24)42(33,40)41/h5-16,20,29,36,38H,17-19,21H2,1-4H3,(H,35,39)(H2,33,40,41)/t29-/m1/s1
• InChIKey: YZSGHDWKHDFFLT-GDLZYMKVSA-N
• XLogP: 3.64
• TPSA: 139.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide?

The IUPAC name of 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide (CID 69222161) is 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide is Cc1ccc(C)n1-c1ccc([C@H](O)CNC(C)(C)Cc2cccc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)cn1.

What is the InChIKey of 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide?

The InChIKey is YZSGHDWKHDFFLT-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H39N5O4S/c1-22-8-9-23(2)37(22)30-15-12-27(20-34-30)29(38)21-36-32(3,4)18-26-7-5-6-25(16-26)17-31(39)35-19-24-10-13-28(14-11-24)42(33,40)41/h5-16,20,29,36,38H,17-19,21H2,1-4H3,(H,35,39)(H2,33,40,41)/t29-/m1/s1.

What are the key properties of 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide?

2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide has a molecular weight of 589.76 g/mol, XLogP of 3.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide is sourced from PubChem (CID 69222161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).