N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide

C29H33NO5S — CID 6681664

About N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide

N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 6681664) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• PubChem CID: 6681664
• Molecular Formula: C29H33NO5S
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.21
• IUPAC Name: N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3ccccc3)cc2)O[C@@H]1CSCCO
• InChI: InChI=1S/C29H33NO5S/c1-20-26(19-36-16-15-31)34-29(35-27(20)23-11-9-22(18-32)10-12-23)25-13-7-21(8-14-25)17-30-28(33)24-5-3-2-4-6-24/h2-14,20,26-27,29,31-32H,15-19H2,1H3,(H,30,33)/t20-,26+,27?,29+/m0/s1
• InChIKey: URWNIFFQYDIGPG-VKOJYCHDSA-N
• XLogP: 4.63
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

The IUPAC name of N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 6681664) is N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

What is the SMILES notation for N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

The canonical SMILES for N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3ccccc3)cc2)O[C@@H]1CSCCO.

What is the InChIKey of N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

The InChIKey is URWNIFFQYDIGPG-VKOJYCHDSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-20-26(19-36-16-15-31)34-29(35-27(20)23-11-9-22(18-32)10-12-23)25-13-7-21(8-14-25)17-30-28(33)24-5-3-2-4-6-24/h2-14,20,26-27,29,31-32H,15-19H2,1H3,(H,30,33)/t20-,26+,27?,29+/m0/s1.

What are the key properties of N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 507.65 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 6681664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).