(4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one

C39H66N2O7S2Si2 — CID 10676776

About (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one

(4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10676776) has the molecular formula C39H66N2O7S2Si2 and a molecular weight of 795.27 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• PubChem CID: 10676776
• Molecular Formula: C39H66N2O7S2Si2
• Molecular Weight: 795.27 g/mol
• Exact Mass: 794.38
• IUPAC Name: (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• SMILES: CSCC[C@@H]1[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](CCSC)N(Cc2ccc(CO)cc2)C(=O)N1Cc1ccc(CO)cc1
• InChI: InChI=1S/C39H66N2O7S2Si2/c1-49-21-17-35-37(47-29-45-19-23-51(3,4)5)38(48-30-46-20-24-52(6,7)8)36(18-22-50-2)41(26-32-11-15-34(28-43)16-12-32)39(44)40(35)25-31-9-13-33(27-42)14-10-31/h9-16,35-38,42-43H,17-30H2,1-8H3/t35-,36-,37+,38+/m1/s1
• InChIKey: RZRNTJLROHOSGU-RNATXAOGSA-N
• XLogP: 7.75
• TPSA: 100.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.27
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The IUPAC name of (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10676776) is (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

What is the SMILES notation for (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The canonical SMILES for (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is CSCC[C@@H]1[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@@H](CCSC)N(Cc2ccc(CO)cc2)C(=O)N1Cc1ccc(CO)cc1.

What is the InChIKey of (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The InChIKey is RZRNTJLROHOSGU-RNATXAOGSA-N. The full InChI is InChI=1S/C39H66N2O7S2Si2/c1-49-21-17-35-37(47-29-45-19-23-51(3,4)5)38(48-30-46-20-24-52(6,7)8)36(18-22-50-2)41(26-32-11-15-34(28-43)16-12-32)39(44)40(35)25-31-9-13-33(27-42)14-10-31/h9-16,35-38,42-43H,17-30H2,1-8H3/t35-,36-,37+,38+/m1/s1.

What are the key properties of (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

(4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 795.27 g/mol, XLogP of 7.75, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R)-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10676776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).