N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide

C35H44N4O4Si — CID 23957622

About N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide

N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (PubChem CID 23957622) has the molecular formula C35H44N4O4Si and a molecular weight of 612.85 g/mol. Its IUPAC name is N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
• PubChem CID: 23957622
• Molecular Formula: C35H44N4O4Si
• Molecular Weight: 612.85 g/mol
• Exact Mass: 612.31
• IUPAC Name: N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(NC(=O)c4ccccc4)c3)O[C@@H]2CCn2cc(CCO)nn2)cc1
• InChI: InChI=1S/C35H44N4O4Si/c1-25-32(18-13-26-9-8-12-28(23-26)36-35(41)27-10-6-5-7-11-27)43-33(19-21-39-24-29(20-22-40)37-38-39)34(25)44(3,4)31-16-14-30(42-2)15-17-31/h5-12,14-17,23-25,32-34,40H,13,18-22H2,1-4H3,(H,36,41)/t25-,32+,33-,34+/m1/s1
• InChIKey: OBIKGDXVDXPGRK-MYNQUMAJSA-N
• XLogP: 5.49
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.85
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The IUPAC name of N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (CID 23957622) is N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

What is the SMILES notation for N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The canonical SMILES for N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(NC(=O)c4ccccc4)c3)O[C@@H]2CCn2cc(CCO)nn2)cc1.

What is the InChIKey of N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The InChIKey is OBIKGDXVDXPGRK-MYNQUMAJSA-N. The full InChI is InChI=1S/C35H44N4O4Si/c1-25-32(18-13-26-9-8-12-28(23-26)36-35(41)27-10-6-5-7-11-27)43-33(19-21-39-24-29(20-22-40)37-38-39)34(25)44(3,4)31-16-14-30(42-2)15-17-31/h5-12,14-17,23-25,32-34,40H,13,18-22H2,1-4H3,(H,36,41)/t25-,32+,33-,34+/m1/s1.

What are the key properties of N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide has a molecular weight of 612.85 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is sourced from PubChem (CID 23957622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).