(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one

C43H54N2O7 — CID 10794918

IUPAC(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one
SMILESCOCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CCc1ccccc1
InChIInChI=1S/C43H54N2O7/c1-47-27-29-49-33-51-41-39(25-23-35-15-7-3-8-16-35)44(31-37-19-11-5-12-20-37)43(46)45(32-38-21-13-6-14-22-38)40(26-24-36-17-9-4-10-18-36)42(41)52-34-50-30-28-48-2/h3-22,39-42H,23-34H2,1-2H3/t39-,40-,41+,42+/m1/s1
InChIKeyFMJLJVMOGDHFMU-GLGKVNTQSA-N
MW710.91 g/mol
LogP7.14
Rot. Bonds22

About (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one

(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one (PubChem CID 10794918) has the molecular formula C43H54N2O7 and a molecular weight of 710.91 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one
PubChem CID10794918
Molecular FormulaC43H54N2O7
Molecular Weight710.91 g/mol
Exact Mass710.39
IUPAC Name(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one
SMILESCOCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CCc1ccccc1
InChIInChI=1S/C43H54N2O7/c1-47-27-29-49-33-51-41-39(25-23-35-15-7-3-8-16-35)44(31-37-19-11-5-12-20-37)43(46)45(32-38-21-13-6-14-22-38)40(26-24-36-17-9-4-10-18-36)42(41)52-34-50-30-28-48-2/h3-22,39-42H,23-34H2,1-2H3/t39-,40-,41+,42+/m1/s1
InChIKeyFMJLJVMOGDHFMU-GLGKVNTQSA-N
XLogP7.14
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.91
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one (CID 10794918) is (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one is COCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](CCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CCc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one?
The InChIKey is FMJLJVMOGDHFMU-GLGKVNTQSA-N. The full InChI is InChI=1S/C43H54N2O7/c1-47-27-29-49-33-51-41-39(25-23-35-15-7-3-8-16-35)44(31-37-19-11-5-12-20-37)43(46)45(32-38-21-13-6-14-22-38)40(26-24-36-17-9-4-10-18-36)42(41)52-34-50-30-28-48-2/h3-22,39-42H,23-34H2,1-2H3/t39-,40-,41+,42+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one has a molecular weight of 710.91 g/mol, XLogP of 7.14, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one is sourced from PubChem (CID 10794918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).