(5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one

C40H51N3O5Si — CID 10699737

About (5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one

(5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one (PubChem CID 10699737) has the molecular formula C40H51N3O5Si and a molecular weight of 681.95 g/mol. Its IUPAC name is (5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one.

Molecular Properties

• Compound Name: (5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
• PubChem CID: 10699737
• Molecular Formula: C40H51N3O5Si
• Molecular Weight: 681.95 g/mol
• Exact Mass: 681.36
• IUPAC Name: (5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
• SMILES: C[Si](C)(C)CCOCO[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(CO)cc2)C(=O)N(Cc2ccc(CO)cc2)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C40H51N3O5Si/c1-49(2,3)23-22-47-31-48-39-28-41(25-33-12-8-5-9-13-33)43(27-35-16-20-37(30-45)21-17-35)40(46)42(26-34-14-18-36(29-44)19-15-34)38(39)24-32-10-6-4-7-11-32/h4-21,38-39,44-45H,22-31H2,1-3H3/t38-,39-/m1/s1
• InChIKey: JKQOQZYFHJXDBB-LJEWAXOPSA-N
• XLogP: 6.84
• TPSA: 85.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.95
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one?

The IUPAC name of (5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one (CID 10699737) is (5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one.

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

The canonical SMILES for (5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one is C[Si](C)(C)CCOCO[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(CO)cc2)C(=O)N(Cc2ccc(CO)cc2)[C@@H]1Cc1ccccc1.

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

The InChIKey is JKQOQZYFHJXDBB-LJEWAXOPSA-N. The full InChI is InChI=1S/C40H51N3O5Si/c1-49(2,3)23-22-47-31-48-39-28-41(25-33-12-8-5-9-13-33)43(27-35-16-20-37(30-45)21-17-35)40(46)42(26-34-14-18-36(29-44)19-15-34)38(39)24-32-10-6-4-7-11-32/h4-21,38-39,44-45H,22-31H2,1-3H3/t38-,39-/m1/s1.

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

(5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one has a molecular weight of 681.95 g/mol, XLogP of 6.84, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-1,5-dibenzyl-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one is sourced from PubChem (CID 10699737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).