N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide

C30H38N2O6 — CID 69024114

About N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide

N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide (PubChem CID 69024114) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
• PubChem CID: 69024114
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
• SMILES: COc1cccc(OC)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C30H38N2O6/c1-30(2,32-18-26(35)22-11-12-25(34)23(15-22)19-33)16-21-8-5-7-20(13-21)14-29(36)31-17-24-27(37-3)9-6-10-28(24)38-4/h5-13,15,26,32-35H,14,16-19H2,1-4H3,(H,31,36)/t26-/m1/s1
• InChIKey: PKAPBZNOPFNYDO-AREMUKBSSA-N
• XLogP: 3.40
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?

The IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide (CID 69024114) is N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide.

What is the SMILES notation for N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?

The canonical SMILES for N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide is COc1cccc(OC)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?

The InChIKey is PKAPBZNOPFNYDO-AREMUKBSSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-30(2,32-18-26(35)22-11-12-25(34)23(15-22)19-33)16-21-8-5-7-20(13-21)14-29(36)31-17-24-27(37-3)9-6-10-28(24)38-4/h5-13,15,26,32-35H,14,16-19H2,1-4H3,(H,31,36)/t26-/m1/s1.

What are the key properties of N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide?

N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide has a molecular weight of 522.64 g/mol, XLogP of 3.40, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide is sourced from PubChem (CID 69024114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).