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

C36H46N4O5Si — CID 23846019

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

N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide (PubChem CID 23846019) has the molecular formula C36H46N4O5Si and a molecular weight of 642.87 g/mol. Its IUPAC name is N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23846019
• Molecular Formula: C36H46N4O5Si
• Molecular Weight: 642.87 g/mol
• Exact Mass: 642.32
• IUPAC Name: N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(CC[C@H]3O[C@@H](CCn4cc(CCO)nn4)[C@H]([Si](C)(C)c4ccc(OC)cc4)[C@H]3C)c2)cc1
• InChI: InChI=1S/C36H46N4O5Si/c1-25-33(18-9-26-7-6-8-28(23-26)37-36(42)27-10-12-30(43-2)13-11-27)45-34(19-21-40-24-29(20-22-41)38-39-40)35(25)46(4,5)32-16-14-31(44-3)15-17-32/h6-8,10-17,23-25,33-35,41H,9,18-22H2,1-5H3,(H,37,42)/t25-,33+,34-,35+/m0/s1
• InChIKey: PKHPWPIQJFTLTF-NVNCCIFVSA-N
• XLogP: 5.49
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.87
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide (CID 23846019) is N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(CC[C@H]3O[C@@H](CCn4cc(CCO)nn4)[C@H]([Si](C)(C)c4ccc(OC)cc4)[C@H]3C)c2)cc1.

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

The InChIKey is PKHPWPIQJFTLTF-NVNCCIFVSA-N. The full InChI is InChI=1S/C36H46N4O5Si/c1-25-33(18-9-26-7-6-8-28(23-26)37-36(42)27-10-12-30(43-2)13-11-27)45-34(19-21-40-24-29(20-22-41)38-39-40)35(25)46(4,5)32-16-14-31(44-3)15-17-32/h6-8,10-17,23-25,33-35,41H,9,18-22H2,1-5H3,(H,37,42)/t25-,33+,34-,35+/m0/s1.

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

N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide has a molecular weight of 642.87 g/mol, XLogP of 5.49, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23846019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).