(4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one

C55H62N2O9 — CID 10629549

About (4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one (PubChem CID 10629549) has the molecular formula C55H62N2O9 and a molecular weight of 895.11 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
• PubChem CID: 10629549
• Molecular Formula: C55H62N2O9
• Molecular Weight: 895.11 g/mol
• Exact Mass: 894.45
• IUPAC Name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
• SMILES: COCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2ccc(OCc3ccccc3)cc2)C(=O)N(Cc2ccc(OCc3ccccc3)cc2)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C55H62N2O9/c1-59-31-33-61-41-65-53-51(35-43-15-7-3-8-16-43)56(37-45-23-27-49(28-24-45)63-39-47-19-11-5-12-20-47)55(58)57(38-46-25-29-50(30-26-46)64-40-48-21-13-6-14-22-48)52(36-44-17-9-4-10-18-44)54(53)66-42-62-34-32-60-2/h3-30,51-54H,31-42H2,1-2H3/t51-,52-,53+,54+/m1/s1
• InChIKey: HOALPMZNBNHTOH-ZJQYSRSLSA-N
• XLogP: 9.52
• TPSA: 97.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.11
LogP ≤ 5	9.52
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,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one?

The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one (CID 10629549) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one.

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

The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one is COCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2ccc(OCc3ccccc3)cc2)C(=O)N(Cc2ccc(OCc3ccccc3)cc2)[C@@H]1Cc1ccccc1.

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

The InChIKey is HOALPMZNBNHTOH-ZJQYSRSLSA-N. The full InChI is InChI=1S/C55H62N2O9/c1-59-31-33-61-41-65-53-51(35-43-15-7-3-8-16-43)56(37-45-23-27-49(28-24-45)63-39-47-19-11-5-12-20-47)55(58)57(38-46-25-29-50(30-26-46)64-40-48-21-13-6-14-22-48)52(36-44-17-9-4-10-18-44)54(53)66-42-62-34-32-60-2/h3-30,51-54H,31-42H2,1-2H3/t51-,52-,53+,54+/m1/s1.

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

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one has a molecular weight of 895.11 g/mol, XLogP of 9.52, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1,3-bis[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one is sourced from PubChem (CID 10629549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).