N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide

C35H50N2O4Si — CID 70946808

About N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide

N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide (PubChem CID 70946808) has the molecular formula C35H50N2O4Si and a molecular weight of 590.88 g/mol. Its IUPAC name is N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide
• PubChem CID: 70946808
• Molecular Formula: C35H50N2O4Si
• Molecular Weight: 590.88 g/mol
• Exact Mass: 590.35
• IUPAC Name: N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide
• SMILES: CN(Cc1ccccc1)C(=O)Cc1cccc(CC(C)(C)NC[C@H](CC(C)(C)[Si](C)(C)O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C35H50N2O4Si/c1-34(2,21-28-15-11-14-27(18-28)19-33(40)37(5)24-26-12-9-8-10-13-26)36-23-31(22-35(3,4)42(6,7)41)29-16-17-32(39)30(20-29)25-38/h8-18,20,31,36,38-39,41H,19,21-25H2,1-7H3/t31-/m0/s1
• InChIKey: ULTCDEUKDDOEBX-HKBQPEDESA-N
• XLogP: 6.15
• TPSA: 93.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.88
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide (CID 70946808) is N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)Cc1cccc(CC(C)(C)NC[C@H](CC(C)(C)[Si](C)(C)O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide?

The InChIKey is ULTCDEUKDDOEBX-HKBQPEDESA-N. The full InChI is InChI=1S/C35H50N2O4Si/c1-34(2,21-28-15-11-14-27(18-28)19-33(40)37(5)24-26-12-9-8-10-13-26)36-23-31(22-35(3,4)42(6,7)41)29-16-17-32(39)30(20-29)25-38/h8-18,20,31,36,38-39,41H,19,21-25H2,1-7H3/t31-/m0/s1.

What are the key properties of N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide?

N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide has a molecular weight of 590.88 g/mol, XLogP of 6.15, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 70946808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).