(4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine

C35H46N2O6S — CID 59904117

About (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine

(4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine (PubChem CID 59904117) has the molecular formula C35H46N2O6S and a molecular weight of 622.83 g/mol. Its IUPAC name is (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine.

Molecular Properties

• Compound Name: (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine
• PubChem CID: 59904117
• Molecular Formula: C35H46N2O6S
• Molecular Weight: 622.83 g/mol
• Exact Mass: 622.31
• IUPAC Name: (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine
• SMILES: COCCOCO[C@H]1[C@@H](Cc2ccccc2)N=C(SC)N(Cc2ccccc2)C(Cc2ccccc2)[C@@H]1OCOCCOC
• InChI: InChI=1S/C35H46N2O6S/c1-38-19-21-40-26-42-33-31(23-28-13-7-4-8-14-28)36-35(44-3)37(25-30-17-11-6-12-18-30)32(24-29-15-9-5-10-16-29)34(33)43-27-41-22-20-39-2/h4-18,31-34H,19-27H2,1-3H3/t31-,32?,33+,34+/m1/s1
• InChIKey: SLSCPXGXGYLRON-JHQPQIOASA-N
• XLogP: 5.46
• TPSA: 70.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.83
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine?

The IUPAC name of (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine (CID 59904117) is (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine.

What is the SMILES notation for (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine?

The canonical SMILES for (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine is COCCOCO[C@H]1[C@@H](Cc2ccccc2)N=C(SC)N(Cc2ccccc2)C(Cc2ccccc2)[C@@H]1OCOCCOC.

What is the InChIKey of (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine?

The InChIKey is SLSCPXGXGYLRON-JHQPQIOASA-N. The full InChI is InChI=1S/C35H46N2O6S/c1-38-19-21-40-26-42-33-31(23-28-13-7-4-8-14-28)36-35(44-3)37(25-30-17-11-6-12-18-30)32(24-29-15-9-5-10-16-29)34(33)43-27-41-22-20-39-2/h4-18,31-34H,19-27H2,1-3H3/t31-,32?,33+,34+/m1/s1.

What are the key properties of (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine?

(4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine has a molecular weight of 622.83 g/mol, XLogP of 5.46, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-1,4,7-tribenzyl-5,6-bis(2-methoxyethoxymethoxy)-2-methylsulfanyl-4,5,6,7-tetrahydro-1,3-diazepine is sourced from PubChem (CID 59904117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).