2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide

C29H37N3O5S — CID 69288808

About 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide

2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide (PubChem CID 69288808) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
• PubChem CID: 69288808
• Molecular Formula: C29H37N3O5S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.25
• IUPAC Name: 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
• SMILES: C[C@H](Cc1ccc(CC(=O)NCCCc2ccccc2)cc1)NC[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C29H37N3O5S/c1-21(31-20-28(34)25-14-15-27(33)26(19-25)32-38(2,36)37)17-23-10-12-24(13-11-23)18-29(35)30-16-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-15,19,21,28,31-34H,6,9,16-18,20H2,1-2H3,(H,30,35)/t21-,28-/m1/s1
• InChIKey: YIGGOKWGFROGAB-LYZGTLIUSA-N
• XLogP: 3.31
• TPSA: 127.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide?

The IUPAC name of 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide (CID 69288808) is 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide.

What is the SMILES notation for 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide?

The canonical SMILES for 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide is C[C@H](Cc1ccc(CC(=O)NCCCc2ccccc2)cc1)NC[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide?

The InChIKey is YIGGOKWGFROGAB-LYZGTLIUSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-21(31-20-28(34)25-14-15-27(33)26(19-25)32-38(2,36)37)17-23-10-12-24(13-11-23)18-29(35)30-16-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-15,19,21,28,31-34H,6,9,16-18,20H2,1-2H3,(H,30,35)/t21-,28-/m1/s1.

What are the key properties of 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide?

2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 539.70 g/mol, XLogP of 3.31, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 69288808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).