3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide

C32H38N4O3 — CID 59713496

About 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide

3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide (PubChem CID 59713496) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide
• PubChem CID: 59713496
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide
• SMILES: Cc1cc(CCNC(=O)c2cccc(C[C@@H](C)NC[C@H](O)c3ccc(-n4c(C)ccc4C)nc3)c2)ccc1O
• InChI: InChI=1S/C32H38N4O3/c1-21-16-25(10-12-29(21)37)14-15-33-32(39)27-7-5-6-26(18-27)17-22(2)34-20-30(38)28-11-13-31(35-19-28)36-23(3)8-9-24(36)4/h5-13,16,18-19,22,30,34,37-38H,14-15,17,20H2,1-4H3,(H,33,39)/t22-,30+/m1/s1
• InChIKey: HSVRYEOOSSKNGW-RCRUUEGKSA-N
• XLogP: 4.73
• TPSA: 99.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
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 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide?

The IUPAC name of 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide (CID 59713496) is 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide.

What is the SMILES notation for 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide?

The canonical SMILES for 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide is Cc1cc(CCNC(=O)c2cccc(C[C@@H](C)NC[C@H](O)c3ccc(-n4c(C)ccc4C)nc3)c2)ccc1O.

What is the InChIKey of 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide?

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

What are the key properties of 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide?

3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide has a molecular weight of 526.68 g/mol, XLogP of 4.73, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 59713496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).