4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid

C32H36N4O4 — CID 69114749

About 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid

4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid (PubChem CID 69114749) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid
• PubChem CID: 69114749
• Molecular Formula: C32H36N4O4
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.27
• IUPAC Name: 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid
• SMILES: Cc1ccc(C)n1-c1ccc([C@H](O)CNC(C)Cc2ccc(CC(=O)NCc3ccc(C(=O)O)cc3)cc2)cn1
• InChI: InChI=1S/C32H36N4O4/c1-21(33-20-29(37)28-14-15-30(34-19-28)36-22(2)4-5-23(36)3)16-24-6-8-25(9-7-24)17-31(38)35-18-26-10-12-27(13-11-26)32(39)40/h4-15,19,21,29,33,37H,16-18,20H2,1-3H3,(H,35,38)(H,39,40)/t21?,29-/m1/s1
• InChIKey: VRSOUKVCUIFMJQ-NLLRYDLESA-N
• XLogP: 4.30
• TPSA: 116.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.30
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 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid (CID 69114749) is 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid is Cc1ccc(C)n1-c1ccc([C@H](O)CNC(C)Cc2ccc(CC(=O)NCc3ccc(C(=O)O)cc3)cc2)cn1.

What is the InChIKey of 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid?

The InChIKey is VRSOUKVCUIFMJQ-NLLRYDLESA-N. The full InChI is InChI=1S/C32H36N4O4/c1-21(33-20-29(37)28-14-15-30(34-19-28)36-22(2)4-5-23(36)3)16-24-6-8-25(9-7-24)17-31(38)35-18-26-10-12-27(13-11-26)32(39)40/h4-15,19,21,29,33,37H,16-18,20H2,1-3H3,(H,35,38)(H,39,40)/t21?,29-/m1/s1.

What are the key properties of 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid?

4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid has a molecular weight of 540.66 g/mol, XLogP of 4.30, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 69114749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).