N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide

C33H38N4O5 — CID 163961934

About N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide

N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide (PubChem CID 163961934) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide
• PubChem CID: 163961934
• Molecular Formula: C33H38N4O5
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.28
• IUPAC Name: N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide
• SMILES: CC(=O)NCc1cn(C[C@@H]2CO[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)nn1
• InChI: InChI=1S/C33H38N4O5/c1-25(38)34-17-30-19-37(36-35-30)18-29-23-40-31(24-39-20-26-11-5-2-6-12-26)33(42-22-28-15-9-4-10-16-28)32(29)41-21-27-13-7-3-8-14-27/h2-16,19,29,31-33H,17-18,20-24H2,1H3,(H,34,38)/t29-,31-,32-,33+/m1/s1
• InChIKey: SIGMFPUOZSNYCF-PTZSJIIDSA-N
• XLogP: 4.32
• TPSA: 96.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide?

The IUPAC name of N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide (CID 163961934) is N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide is CC(=O)NCc1cn(C[C@@H]2CO[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)nn1.

What is the InChIKey of N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide?

The InChIKey is SIGMFPUOZSNYCF-PTZSJIIDSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-25(38)34-17-30-19-37(36-35-30)18-29-23-40-31(24-39-20-26-11-5-2-6-12-26)33(42-22-28-15-9-4-10-16-28)32(29)41-21-27-13-7-3-8-14-27/h2-16,19,29,31-33H,17-18,20-24H2,1H3,(H,34,38)/t29-,31-,32-,33+/m1/s1.

What are the key properties of N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide?

N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide has a molecular weight of 570.69 g/mol, XLogP of 4.32, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methyl]triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 163961934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).