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

C45H58N2O7 — CID 10700178

IUPAC(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one
SMILESCOCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](CCCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CCCc1ccccc1
InChIInChI=1S/C45H58N2O7/c1-49-29-31-51-35-53-43-41(27-15-25-37-17-7-3-8-18-37)46(33-39-21-11-5-12-22-39)45(48)47(34-40-23-13-6-14-24-40)42(44(43)54-36-52-32-30-50-2)28-16-26-38-19-9-4-10-20-38/h3-14,17-24,41-44H,15-16,25-36H2,1-2H3/t41-,42-,43+,44+/m1/s1
InChIKeyGWGGWEZYAIRVMM-QHQGJXSCSA-N
MW738.97 g/mol
LogP7.92
Rot. Bonds24

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

(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one (PubChem CID 10700178) has the molecular formula C45H58N2O7 and a molecular weight of 738.97 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one
PubChem CID10700178
Molecular FormulaC45H58N2O7
Molecular Weight738.97 g/mol
Exact Mass738.42
IUPAC Name(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one
SMILESCOCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](CCCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CCCc1ccccc1
InChIInChI=1S/C45H58N2O7/c1-49-29-31-51-35-53-43-41(27-15-25-37-17-7-3-8-18-37)46(33-39-21-11-5-12-22-39)45(48)47(34-40-23-13-6-14-24-40)42(44(43)54-36-52-32-30-50-2)28-16-26-38-19-9-4-10-20-38/h3-14,17-24,41-44H,15-16,25-36H2,1-2H3/t41-,42-,43+,44+/m1/s1
InChIKeyGWGGWEZYAIRVMM-QHQGJXSCSA-N
XLogP7.92
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.97
LogP ≤ 57.92
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(3-phenylpropyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one (CID 10700178) is (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-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(3-phenylpropyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one is COCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](CCCc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1CCCc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one?
The InChIKey is GWGGWEZYAIRVMM-QHQGJXSCSA-N. The full InChI is InChI=1S/C45H58N2O7/c1-49-29-31-51-35-53-43-41(27-15-25-37-17-7-3-8-18-37)46(33-39-21-11-5-12-22-39)45(48)47(34-40-23-13-6-14-24-40)42(44(43)54-36-52-32-30-50-2)28-16-26-38-19-9-4-10-20-38/h3-14,17-24,41-44H,15-16,25-36H2,1-2H3/t41-,42-,43+,44+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-4,7-bis(3-phenylpropyl)-1,3-diazepan-2-one has a molecular weight of 738.97 g/mol, XLogP of 7.92, 24 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(3-phenylpropyl)-1,3-diazepan-2-one is sourced from PubChem (CID 10700178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).