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

C37H54N2O5Si2 — CID 10651987

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(prop-2-ynyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10651987) has the molecular formula C37H54N2O5Si2 and a molecular weight of 663.02 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(prop-2-ynyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(prop-2-ynyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• PubChem CID: 10651987
• Molecular Formula: C37H54N2O5Si2
• Molecular Weight: 663.02 g/mol
• Exact Mass: 662.36
• IUPAC Name: (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(prop-2-ynyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• SMILES: C#CCN1C(=O)N(CC#C)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1
• InChI: InChI=1S/C37H54N2O5Si2/c1-9-21-38-33(27-31-17-13-11-14-18-31)35(43-29-41-23-25-45(3,4)5)36(44-30-42-24-26-46(6,7)8)34(39(22-10-2)37(38)40)28-32-19-15-12-16-20-32/h1-2,11-20,33-36H,21-30H2,3-8H3/t33-,34-,35+,36+/m1/s1
• InChIKey: XFGLAFKXYKPXHC-NWJWHWDBSA-N
• XLogP: 6.61
• TPSA: 60.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.02
LogP ≤ 5	6.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(prop-2-ynyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10651987) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(prop-2-ynyl)-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(prop-2-ynyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(prop-2-ynyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is C#CCN1C(=O)N(CC#C)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1.

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

The InChIKey is XFGLAFKXYKPXHC-NWJWHWDBSA-N. The full InChI is InChI=1S/C37H54N2O5Si2/c1-9-21-38-33(27-31-17-13-11-14-18-31)35(43-29-41-23-25-45(3,4)5)36(44-30-42-24-26-46(6,7)8)34(39(22-10-2)37(38)40)28-32-19-15-12-16-20-32/h1-2,11-20,33-36H,21-30H2,3-8H3/t33-,34-,35+,36+/m1/s1.

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(prop-2-ynyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 663.02 g/mol, XLogP of 6.61, 18 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(prop-2-ynyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10651987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).