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

C43H50N2O9 — CID 10771286

IUPAC3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde
SMILESCOCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2cccc(C=O)c2)C(=O)N(Cc2cccc(C=O)c2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C43H50N2O9/c1-49-19-21-51-31-53-41-39(25-33-11-5-3-6-12-33)44(27-35-15-9-17-37(23-35)29-46)43(48)45(28-36-16-10-18-38(24-36)30-47)40(26-34-13-7-4-8-14-34)42(41)54-32-52-22-20-50-2/h3-18,23-24,29-30,39-42H,19-22,25-28,31-32H2,1-2H3/t39-,40-,41+,42+/m1/s1
InChIKeySPXAGSCJPSLUOM-GLGKVNTQSA-N
MW738.88 g/mol
LogP5.98
Rot. Bonds22

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

3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde (PubChem CID 10771286) has the molecular formula C43H50N2O9 and a molecular weight of 738.88 g/mol. Its IUPAC name is 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde
PubChem CID10771286
Molecular FormulaC43H50N2O9
Molecular Weight738.88 g/mol
Exact Mass738.35
IUPAC Name3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde
SMILESCOCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2cccc(C=O)c2)C(=O)N(Cc2cccc(C=O)c2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C43H50N2O9/c1-49-19-21-51-31-53-41-39(25-33-11-5-3-6-12-33)44(27-35-15-9-17-37(23-35)29-46)43(48)45(28-36-16-10-18-38(24-36)30-47)40(26-34-13-7-4-8-14-34)42(41)54-32-52-22-20-50-2/h3-18,23-24,29-30,39-42H,19-22,25-28,31-32H2,1-2H3/t39-,40-,41+,42+/m1/s1
InChIKeySPXAGSCJPSLUOM-GLGKVNTQSA-N
XLogP5.98
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde?
The IUPAC name of 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde (CID 10771286) is 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde?
The canonical SMILES for 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde is COCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2cccc(C=O)c2)C(=O)N(Cc2cccc(C=O)c2)[C@@H]1Cc1ccccc1.
What is the InChIKey of 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde?
The InChIKey is SPXAGSCJPSLUOM-GLGKVNTQSA-N. The full InChI is InChI=1S/C43H50N2O9/c1-49-19-21-51-31-53-41-39(25-33-11-5-3-6-12-33)44(27-35-15-9-17-37(23-35)29-46)43(48)45(28-36-16-10-18-38(24-36)30-47)40(26-34-13-7-4-8-14-34)42(41)54-32-52-22-20-50-2/h3-18,23-24,29-30,39-42H,19-22,25-28,31-32H2,1-2H3/t39-,40-,41+,42+/m1/s1.
What are the key properties of 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde?
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde has a molecular weight of 738.88 g/mol, XLogP of 5.98, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-formylphenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-2-oxo-1,3-diazepan-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 10771286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).