2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide

C34H39N3O6S — CID 67414182

About 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide

2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide (PubChem CID 67414182) has the molecular formula C34H39N3O6S and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
• PubChem CID: 67414182
• Molecular Formula: C34H39N3O6S
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.26
• IUPAC Name: 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
• SMILES: CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m1/s1
• InChIKey: YPHDIMUXXABSSO-JGCGQSQUSA-N
• XLogP: 4.64
• TPSA: 147.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide (CID 67414182) is 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide is CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide?

The InChIKey is YPHDIMUXXABSSO-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m1/s1.

What are the key properties of 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide?

2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide has a molecular weight of 617.77 g/mol, XLogP of 4.64, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide is sourced from PubChem (CID 67414182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).