(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one

C53H66N2O5Si2 — CID 10700815

About (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10700815) has the molecular formula C53H66N2O5Si2 and a molecular weight of 867.29 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• PubChem CID: 10700815
• Molecular Formula: C53H66N2O5Si2
• Molecular Weight: 867.29 g/mol
• Exact Mass: 866.45
• IUPAC Name: (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• SMILES: C[Si](C)(C)CCOCO[C@@H]1[C@@H](OCOCC[Si](C)(C)C)[C@@H](Cc2ccccc2)N(Cc2cccc3ccccc23)C(=O)N(Cc2cccc3ccccc23)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C53H66N2O5Si2/c1-61(2,3)33-31-57-39-59-51-49(35-41-19-9-7-10-20-41)54(37-45-27-17-25-43-23-13-15-29-47(43)45)53(56)55(38-46-28-18-26-44-24-14-16-30-48(44)46)50(36-42-21-11-8-12-22-42)52(51)60-40-58-32-34-62(4,5)6/h7-30,49-52H,31-40H2,1-6H3/t49-,50-,51+,52+/m1/s1
• InChIKey: ZUESGGJNDZDHPW-DSIMHHNMSA-N
• XLogP: 12.05
• TPSA: 60.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.29
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10700815) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is C[Si](C)(C)CCOCO[C@@H]1[C@@H](OCOCC[Si](C)(C)C)[C@@H](Cc2ccccc2)N(Cc2cccc3ccccc23)C(=O)N(Cc2cccc3ccccc23)[C@@H]1Cc1ccccc1.

What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The InChIKey is ZUESGGJNDZDHPW-DSIMHHNMSA-N. The full InChI is InChI=1S/C53H66N2O5Si2/c1-61(2,3)33-31-57-39-59-51-49(35-41-19-9-7-10-20-41)54(37-45-27-17-25-43-23-13-15-29-47(43)45)53(56)55(38-46-28-18-26-44-24-14-16-30-48(44)46)50(36-42-21-11-8-12-22-42)52(51)60-40-58-32-34-62(4,5)6/h7-30,49-52H,31-40H2,1-6H3/t49-,50-,51+,52+/m1/s1.

What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 867.29 g/mol, XLogP of 12.05, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(naphthalen-1-ylmethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10700815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).