(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one

C41H66N2O5Si2 — CID 10628691

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESCC(C)=CCN1C(=O)N(CC=C(C)C)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C41H66N2O5Si2/c1-33(2)21-23-42-37(29-35-17-13-11-14-18-35)39(47-31-45-25-27-49(5,6)7)40(48-32-46-26-28-50(8,9)10)38(30-36-19-15-12-16-20-36)43(41(42)44)24-22-34(3)4/h11-22,37-40H,23-32H2,1-10H3/t37-,38-,39+,40+/m1/s1
InChIKeyRLGCZWDJIHMUQP-WESAGZJESA-N
MW723.16 g/mol
LogP9.27
Rot. Bonds20

About (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10628691) has the molecular formula C41H66N2O5Si2 and a molecular weight of 723.16 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-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-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
PubChem CID10628691
Molecular FormulaC41H66N2O5Si2
Molecular Weight723.16 g/mol
Exact Mass722.45
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESCC(C)=CCN1C(=O)N(CC=C(C)C)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C41H66N2O5Si2/c1-33(2)21-23-42-37(29-35-17-13-11-14-18-35)39(47-31-45-25-27-49(5,6)7)40(48-32-46-26-28-50(8,9)10)38(30-36-19-15-12-16-20-36)43(41(42)44)24-22-34(3)4/h11-22,37-40H,23-32H2,1-10H3/t37-,38-,39+,40+/m1/s1
InChIKeyRLGCZWDJIHMUQP-WESAGZJESA-N
XLogP9.27
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.16
LogP ≤ 59.27
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-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-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10628691) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-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-methylbut-2-enyl)-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-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is CC(C)=CCN1C(=O)N(CC=C(C)C)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The InChIKey is RLGCZWDJIHMUQP-WESAGZJESA-N. The full InChI is InChI=1S/C41H66N2O5Si2/c1-33(2)21-23-42-37(29-35-17-13-11-14-18-35)39(47-31-45-25-27-49(5,6)7)40(48-32-46-26-28-50(8,9)10)38(30-36-19-15-12-16-20-36)43(41(42)44)24-22-34(3)4/h11-22,37-40H,23-32H2,1-10H3/t37-,38-,39+,40+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(3-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 723.16 g/mol, XLogP of 9.27, 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-methylbut-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10628691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).