4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile

C43H48N4O7 — CID 10676437

About 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile

4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile (PubChem CID 10676437) has the molecular formula C43H48N4O7 and a molecular weight of 732.88 g/mol. Its IUPAC name is 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile
• PubChem CID: 10676437
• Molecular Formula: C43H48N4O7
• Molecular Weight: 732.88 g/mol
• Exact Mass: 732.35
• IUPAC Name: 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile
• SMILES: COCCOCO[C@H]1[C@H](OCOCCOC)[C@H](Cc2ccccc2)N(Cc2ccc(C#N)cc2)C(=O)N(Cc2ccc(C#N)cc2)[C@H]1Cc1ccccc1
• InChI: InChI=1S/C43H48N4O7/c1-49-21-23-51-31-53-41-39(25-33-9-5-3-6-10-33)46(29-37-17-13-35(27-44)14-18-37)43(48)47(30-38-19-15-36(28-45)16-20-38)40(26-34-11-7-4-8-12-34)42(41)54-32-52-24-22-50-2/h3-20,39-42H,21-26,29-32H2,1-2H3/t39-,40-,41+,42+/m0/s1
• InChIKey: YIBJPPIUGGAJTE-ATUXXYJQSA-N
• XLogP: 6.10
• TPSA: 126.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.88
LogP ≤ 5	6.10
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 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile (CID 10676437) is 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile is COCCOCO[C@H]1[C@H](OCOCCOC)[C@H](Cc2ccccc2)N(Cc2ccc(C#N)cc2)C(=O)N(Cc2ccc(C#N)cc2)[C@H]1Cc1ccccc1.

What is the InChIKey of 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile?

The InChIKey is YIBJPPIUGGAJTE-ATUXXYJQSA-N. The full InChI is InChI=1S/C43H48N4O7/c1-49-21-23-51-31-53-41-39(25-33-9-5-3-6-10-33)46(29-37-17-13-35(27-44)14-18-37)43(48)47(30-38-19-15-36(28-45)16-20-38)40(26-34-11-7-4-8-12-34)42(41)54-32-52-24-22-50-2/h3-20,39-42H,21-26,29-32H2,1-2H3/t39-,40-,41+,42+/m0/s1.

What are the key properties of 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile?

4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 732.88 g/mol, XLogP of 6.10, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S,5R,6R,7S)-4,7-dibenzyl-3-[(4-cyanophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10676437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).