2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide

C32H38N4O3 — CID 69222630

About 2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide

2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 69222630) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide
• PubChem CID: 69222630
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: 2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)NC[C@@H](O)c2ccc(-n3c(C)ccc3C)nc2)c1
• InChI: InChI=1S/C32H38N4O3/c1-22(33-21-29(37)27-14-15-31(34-19-27)36-23(2)12-13-24(36)3)16-25-8-7-9-26(17-25)18-32(38)35-20-28-10-5-6-11-30(28)39-4/h5-15,17,19,22,29,33,37H,16,18,20-21H2,1-4H3,(H,35,38)/t22-,29-/m1/s1
• InChIKey: RMPPFJXFBRQOFM-KPURRNSFSA-N
• XLogP: 4.61
• TPSA: 88.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide (CID 69222630) is 2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)NC[C@@H](O)c2ccc(-n3c(C)ccc3C)nc2)c1.

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

The InChIKey is RMPPFJXFBRQOFM-KPURRNSFSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-22(33-21-29(37)27-14-15-31(34-19-27)36-23(2)12-13-24(36)3)16-25-8-7-9-26(17-25)18-32(38)35-20-28-10-5-6-11-30(28)39-4/h5-15,17,19,22,29,33,37H,16,18,20-21H2,1-4H3,(H,35,38)/t22-,29-/m1/s1.

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

2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 526.68 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 69222630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).