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

C47H66N2O5Si2 — CID 10605330

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESCc1cccc(CN2C(=O)N(Cc3cccc(C)c3)[C@H](Cc3ccccc3)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C47H66N2O5Si2/c1-37-17-15-23-41(29-37)33-48-43(31-39-19-11-9-12-20-39)45(53-35-51-25-27-55(3,4)5)46(54-36-52-26-28-56(6,7)8)44(32-40-21-13-10-14-22-40)49(47(48)50)34-42-24-16-18-38(2)30-42/h9-24,29-30,43-46H,25-28,31-36H2,1-8H3/t43-,44-,45+,46+/m1/s1
InChIKeyZXVXAZOKDRWYSE-NLBJKKAISA-N
MW795.23 g/mol
LogP10.36
Rot. Bonds20

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10605330) has the molecular formula C47H66N2O5Si2 and a molecular weight of 795.23 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
PubChem CID10605330
Molecular FormulaC47H66N2O5Si2
Molecular Weight795.23 g/mol
Exact Mass794.45
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESCc1cccc(CN2C(=O)N(Cc3cccc(C)c3)[C@H](Cc3ccccc3)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C47H66N2O5Si2/c1-37-17-15-23-41(29-37)33-48-43(31-39-19-11-9-12-20-39)45(53-35-51-25-27-55(3,4)5)46(54-36-52-26-28-56(6,7)8)44(32-40-21-13-10-14-22-40)49(47(48)50)34-42-24-16-18-38(2)30-42/h9-24,29-30,43-46H,25-28,31-36H2,1-8H3/t43-,44-,45+,46+/m1/s1
InChIKeyZXVXAZOKDRWYSE-NLBJKKAISA-N
XLogP10.36
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.23
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10605330) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is Cc1cccc(CN2C(=O)N(Cc3cccc(C)c3)[C@H](Cc3ccccc3)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]2Cc2ccccc2)c1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The InChIKey is ZXVXAZOKDRWYSE-NLBJKKAISA-N. The full InChI is InChI=1S/C47H66N2O5Si2/c1-37-17-15-23-41(29-37)33-48-43(31-39-19-11-9-12-20-39)45(53-35-51-25-27-55(3,4)5)46(54-36-52-26-28-56(6,7)8)44(32-40-21-13-10-14-22-40)49(47(48)50)34-42-24-16-18-38(2)30-42/h9-24,29-30,43-46H,25-28,31-36H2,1-8H3/t43-,44-,45+,46+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 795.23 g/mol, XLogP of 10.36, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-methylphenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10605330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).