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

C41H48N4O4Si — CID 23788547

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

N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (PubChem CID 23788547) has the molecular formula C41H48N4O4Si and a molecular weight of 688.95 g/mol. Its IUPAC name is N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
• PubChem CID: 23788547
• Molecular Formula: C41H48N4O4Si
• Molecular Weight: 688.95 g/mol
• Exact Mass: 688.34
• IUPAC Name: N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)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](CCc3ccc(NC(=O)c4ccccc4)cc3)O[C@@H]2CCn2cc(C(CO)c3ccccc3)nn2)cc1
• InChI: InChI=1S/C41H48N4O4Si/c1-29-38(24-17-30-15-18-33(19-16-30)42-41(47)32-13-9-6-10-14-32)49-39(40(29)50(3,4)35-22-20-34(48-2)21-23-35)25-26-45-27-37(43-44-45)36(28-46)31-11-7-5-8-12-31/h5-16,18-23,27,29,36,38-40,46H,17,24-26,28H2,1-4H3,(H,42,47)/t29-,36?,38+,39-,40+/m1/s1
• InChIKey: NDXTXVRHPXRTIW-SSBBECFSSA-N
• XLogP: 7.08
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.95
LogP ≤ 5	7.08
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-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The IUPAC name of N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (CID 23788547) is N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

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

The canonical SMILES for N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)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](CCc3ccc(NC(=O)c4ccccc4)cc3)O[C@@H]2CCn2cc(C(CO)c3ccccc3)nn2)cc1.

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

The InChIKey is NDXTXVRHPXRTIW-SSBBECFSSA-N. The full InChI is InChI=1S/C41H48N4O4Si/c1-29-38(24-17-30-15-18-33(19-16-30)42-41(47)32-13-9-6-10-14-32)49-39(40(29)50(3,4)35-22-20-34(48-2)21-23-35)25-26-45-27-37(43-44-45)36(28-46)31-11-7-5-8-12-31/h5-16,18-23,27,29,36,38-40,46H,17,24-26,28H2,1-4H3,(H,42,47)/t29-,36?,38+,39-,40+/m1/s1.

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

N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide has a molecular weight of 688.95 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2S,3R,4S,5R)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is sourced from PubChem (CID 23788547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).