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

C41H47N5O4 — CID 58651458

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

4-[[[2-[4-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide (PubChem CID 58651458) has the molecular formula C41H47N5O4 and a molecular weight of 673.86 g/mol. Its IUPAC name is 4-[[[2-[4-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[[2-[4-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide
• PubChem CID: 58651458
• Molecular Formula: C41H47N5O4
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.36
• IUPAC Name: 4-[[[2-[4-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide
• SMILES: Cc1ccc(C)n1-c1ccc([C@@H](O)CNC(C)Cc2ccc(CC(=O)NCc3ccc(C(=O)N[C@H](C)[C@@H](O)c4ccccc4)cc3)cc2)cn1
• InChI: InChI=1S/C41H47N5O4/c1-27(42-26-37(47)36-20-21-38(43-25-36)46-28(2)10-11-29(46)3)22-31-12-14-32(15-13-31)23-39(48)44-24-33-16-18-35(19-17-33)41(50)45-30(4)40(49)34-8-6-5-7-9-34/h5-21,25,27,30,37,40,42,47,49H,22-24,26H2,1-4H3,(H,44,48)(H,45,50)/t27?,30-,37+,40-/m1/s1
• InChIKey: XNDKFMFLUWVMOH-CFJPHKTHSA-N
• XLogP: 5.45
• TPSA: 128.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[[[2-[4-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide (CID 58651458) is 4-[[[2-[4-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide.

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

The canonical SMILES for 4-[[[2-[4-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide is Cc1ccc(C)n1-c1ccc([C@@H](O)CNC(C)Cc2ccc(CC(=O)NCc3ccc(C(=O)N[C@H](C)[C@@H](O)c4ccccc4)cc3)cc2)cn1.

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

The InChIKey is XNDKFMFLUWVMOH-CFJPHKTHSA-N. The full InChI is InChI=1S/C41H47N5O4/c1-27(42-26-37(47)36-20-21-38(43-25-36)46-28(2)10-11-29(46)3)22-31-12-14-32(15-13-31)23-39(48)44-24-33-16-18-35(19-17-33)41(50)45-30(4)40(49)34-8-6-5-7-9-34/h5-21,25,27,30,37,40,42,47,49H,22-24,26H2,1-4H3,(H,44,48)(H,45,50)/t27?,30-,37+,40-/m1/s1.

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

4-[[[2-[4-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide has a molecular weight of 673.86 g/mol, XLogP of 5.45, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[4-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 58651458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).