N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide

C33H42N2O5Si — CID 23957710

About N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23957710) has the molecular formula C33H42N2O5Si and a molecular weight of 574.79 g/mol. Its IUPAC name is N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23957710
• Molecular Formula: C33H42N2O5Si
• Molecular Weight: 574.79 g/mol
• Exact Mass: 574.29
• IUPAC Name: N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@H]1CCc1ccc(N(C=O)c2ccccc2)cc1
• InChI: InChI=1S/C33H42N2O5Si/c1-25-30(19-16-26-14-17-29(18-15-26)35(24-37)28-12-8-5-9-13-28)40-31(33(25)41(2,3)39)22-32(38)34(20-21-36)23-27-10-6-4-7-11-27/h4-15,17-18,24-25,30-31,33,36,39H,16,19-23H2,1-3H3/t25-,30+,31-,33+/m0/s1
• InChIKey: BXMHGSRAORVTRD-YCRAGPFNSA-N
• XLogP: 5.30
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide (CID 23957710) is N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide is C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@H]1CCc1ccc(N(C=O)c2ccccc2)cc1.

What is the InChIKey of N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is BXMHGSRAORVTRD-YCRAGPFNSA-N. The full InChI is InChI=1S/C33H42N2O5Si/c1-25-30(19-16-26-14-17-29(18-15-26)35(24-37)28-12-8-5-9-13-28)40-31(33(25)41(2,3)39)22-32(38)34(20-21-36)23-27-10-6-4-7-11-27/h4-15,17-18,24-25,30-31,33,36,39H,16,19-23H2,1-3H3/t25-,30+,31-,33+/m0/s1.

What are the key properties of N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 574.79 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23957710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).