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

C45H60Br2N2O5Si2 — CID 10795877

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESC[Si](C)(C)CCOCO[C@@H]1[C@@H](OCOCC[Si](C)(C)C)[C@@H](Cc2ccccc2)N(Cc2cccc(Br)c2)C(=O)N(Cc2cccc(Br)c2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C45H60Br2N2O5Si2/c1-55(2,3)25-23-51-33-53-43-41(29-35-15-9-7-10-16-35)48(31-37-19-13-21-39(46)27-37)45(50)49(32-38-20-14-22-40(47)28-38)42(30-36-17-11-8-12-18-36)44(43)54-34-52-24-26-56(4,5)6/h7-22,27-28,41-44H,23-26,29-34H2,1-6H3/t41-,42-,43+,44+/m1/s1
InChIKeyWZZAYKUWWSJGPS-QHQGJXSCSA-N
MW924.96 g/mol
LogP11.27
Rot. Bonds20

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10795877) has the molecular formula C45H60Br2N2O5Si2 and a molecular weight of 924.96 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)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-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
PubChem CID10795877
Molecular FormulaC45H60Br2N2O5Si2
Molecular Weight924.96 g/mol
Exact Mass922.24
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESC[Si](C)(C)CCOCO[C@@H]1[C@@H](OCOCC[Si](C)(C)C)[C@@H](Cc2ccccc2)N(Cc2cccc(Br)c2)C(=O)N(Cc2cccc(Br)c2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C45H60Br2N2O5Si2/c1-55(2,3)25-23-51-33-53-43-41(29-35-15-9-7-10-16-35)48(31-37-19-13-21-39(46)27-37)45(50)49(32-38-20-14-22-40(47)28-38)42(30-36-17-11-8-12-18-36)44(43)54-34-52-24-26-56(4,5)6/h7-22,27-28,41-44H,23-26,29-34H2,1-6H3/t41-,42-,43+,44+/m1/s1
InChIKeyWZZAYKUWWSJGPS-QHQGJXSCSA-N
XLogP11.27
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.96
LogP ≤ 511.27
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-bromophenyl)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-bromophenyl)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-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10795877) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)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-bromophenyl)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-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is C[Si](C)(C)CCOCO[C@@H]1[C@@H](OCOCC[Si](C)(C)C)[C@@H](Cc2ccccc2)N(Cc2cccc(Br)c2)C(=O)N(Cc2cccc(Br)c2)[C@@H]1Cc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The InChIKey is WZZAYKUWWSJGPS-QHQGJXSCSA-N. The full InChI is InChI=1S/C45H60Br2N2O5Si2/c1-55(2,3)25-23-51-33-53-43-41(29-35-15-9-7-10-16-35)48(31-37-19-13-21-39(46)27-37)45(50)49(32-38-20-14-22-40(47)28-38)42(30-36-17-11-8-12-18-36)44(43)54-34-52-24-26-56(4,5)6/h7-22,27-28,41-44H,23-26,29-34H2,1-6H3/t41-,42-,43+,44+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 924.96 g/mol, XLogP of 11.27, 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-bromophenyl)methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10795877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).