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

C32H38N4O2 — CID 69222896

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

N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide (PubChem CID 69222896) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
• PubChem CID: 69222896
• Molecular Formula: C32H38N4O2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.30
• IUPAC Name: N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
• SMILES: Cc1ccc(C)n1-c1ccc([C@H](O)CNC(C)(C)Cc2cccc(CC(=O)NCc3ccccc3)c2)cn1
• InChI: InChI=1S/C32H38N4O2/c1-23-13-14-24(2)36(23)30-16-15-28(21-33-30)29(37)22-35-32(3,4)19-27-12-8-11-26(17-27)18-31(38)34-20-25-9-6-5-7-10-25/h5-17,21,29,35,37H,18-20,22H2,1-4H3,(H,34,38)/t29-/m1/s1
• InChIKey: IPQRTQMKTWLBTJ-GDLZYMKVSA-N
• XLogP: 4.99
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide (CID 69222896) is N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide is Cc1ccc(C)n1-c1ccc([C@H](O)CNC(C)(C)Cc2cccc(CC(=O)NCc3ccccc3)c2)cn1.

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

The InChIKey is IPQRTQMKTWLBTJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-23-13-14-24(2)36(23)30-16-15-28(21-33-30)29(37)22-35-32(3,4)19-27-12-8-11-26(17-27)18-31(38)34-20-25-9-6-5-7-10-25/h5-17,21,29,35,37H,18-20,22H2,1-4H3,(H,34,38)/t29-/m1/s1.

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

N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide has a molecular weight of 510.68 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide is sourced from PubChem (CID 69222896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).