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

C39H62N2O5Si2 — CID 10508875

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-methylprop-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESC=C(C)CN1C(=O)N(CC(=C)C)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C39H62N2O5Si2/c1-31(2)27-40-35(25-33-17-13-11-14-18-33)37(45-29-43-21-23-47(5,6)7)38(46-30-44-22-24-48(8,9)10)36(26-34-19-15-12-16-20-34)41(39(40)42)28-32(3)4/h11-20,35-38H,1,3,21-30H2,2,4-10H3/t35-,36-,37+,38+/m1/s1
InChIKeyIHUUJXILJKPJBB-RNATXAOGSA-N
MW695.11 g/mol
LogP8.49
Rot. Bonds20

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-methylprop-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10508875) has the molecular formula C39H62N2O5Si2 and a molecular weight of 695.11 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-methylprop-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(2-methylprop-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
PubChem CID10508875
Molecular FormulaC39H62N2O5Si2
Molecular Weight695.11 g/mol
Exact Mass694.42
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-methylprop-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESC=C(C)CN1C(=O)N(CC(=C)C)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C39H62N2O5Si2/c1-31(2)27-40-35(25-33-17-13-11-14-18-33)37(45-29-43-21-23-47(5,6)7)38(46-30-44-22-24-48(8,9)10)36(26-34-19-15-12-16-20-34)41(39(40)42)28-32(3)4/h11-20,35-38H,1,3,21-30H2,2,4-10H3/t35-,36-,37+,38+/m1/s1
InChIKeyIHUUJXILJKPJBB-RNATXAOGSA-N
XLogP8.49
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.11
LogP ≤ 58.49
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(2-methylprop-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(2-methylprop-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10508875) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-methylprop-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(2-methylprop-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(2-methylprop-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is C=C(C)CN1C(=O)N(CC(=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(2-methylprop-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The InChIKey is IHUUJXILJKPJBB-RNATXAOGSA-N. The full InChI is InChI=1S/C39H62N2O5Si2/c1-31(2)27-40-35(25-33-17-13-11-14-18-33)37(45-29-43-21-23-47(5,6)7)38(46-30-44-22-24-48(8,9)10)36(26-34-19-15-12-16-20-34)41(39(40)42)28-32(3)4/h11-20,35-38H,1,3,21-30H2,2,4-10H3/t35-,36-,37+,38+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-methylprop-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-methylprop-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 695.11 g/mol, XLogP of 8.49, 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(2-methylprop-2-enyl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10508875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).