4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide

C41H47N5O4 — CID 69115407

About 4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide

4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide (PubChem CID 69115407) has the molecular formula C41H47N5O4 and a molecular weight of 673.86 g/mol. Its IUPAC name is 4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide
• PubChem CID: 69115407
• Molecular Formula: C41H47N5O4
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.36
• IUPAC Name: 4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide
• SMILES: Cc1ccc(C)n1-c1ccc([C@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccc(C(=O)NCCOCc4ccccc4)cc3)c2)cn1
• InChI: InChI=1S/C41H47N5O4/c1-29(43-27-38(47)37-18-19-39(44-26-37)46-30(2)12-13-31(46)3)22-34-10-7-11-35(23-34)24-40(48)45-25-32-14-16-36(17-15-32)41(49)42-20-21-50-28-33-8-5-4-6-9-33/h4-19,23,26,29,38,43,47H,20-22,24-25,27-28H2,1-3H3,(H,42,49)(H,45,48)/t29-,38-/m1/s1
• InChIKey: HFSJFVQHARUGNC-XZJHWRHTSA-N
• XLogP: 5.55
• TPSA: 117.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide?

The IUPAC name of 4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide (CID 69115407) is 4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide.

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

The canonical SMILES for 4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide is Cc1ccc(C)n1-c1ccc([C@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccc(C(=O)NCCOCc4ccccc4)cc3)c2)cn1.

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

The InChIKey is HFSJFVQHARUGNC-XZJHWRHTSA-N. The full InChI is InChI=1S/C41H47N5O4/c1-29(43-27-38(47)37-18-19-39(44-26-37)46-30(2)12-13-31(46)3)22-34-10-7-11-35(23-34)24-40(48)45-25-32-14-16-36(17-15-32)41(49)42-20-21-50-28-33-8-5-4-6-9-33/h4-19,23,26,29,38,43,47H,20-22,24-25,27-28H2,1-3H3,(H,42,49)(H,45,48)/t29-,38-/m1/s1.

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

4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide has a molecular weight of 673.86 g/mol, XLogP of 5.55, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide is sourced from PubChem (CID 69115407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).