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

C37H62N2O5Si2 — CID 10556399

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESCCCN1C(=O)N(CCC)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C37H62N2O5Si2/c1-9-21-38-33(27-31-17-13-11-14-18-31)35(43-29-41-23-25-45(3,4)5)36(44-30-42-24-26-46(6,7)8)34(39(22-10-2)37(38)40)28-32-19-15-12-16-20-32/h11-20,33-36H,9-10,21-30H2,1-8H3/t33-,34-,35+,36+/m1/s1
InChIKeyGRKGMYVOIVLZQW-NWJWHWDBSA-N
MW671.08 g/mol
LogP8.16
Rot. Bonds20

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10556399) has the molecular formula C37H62N2O5Si2 and a molecular weight of 671.08 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
PubChem CID10556399
Molecular FormulaC37H62N2O5Si2
Molecular Weight671.08 g/mol
Exact Mass670.42
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESCCCN1C(=O)N(CCC)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C37H62N2O5Si2/c1-9-21-38-33(27-31-17-13-11-14-18-31)35(43-29-41-23-25-45(3,4)5)36(44-30-42-24-26-46(6,7)8)34(39(22-10-2)37(38)40)28-32-19-15-12-16-20-32/h11-20,33-36H,9-10,21-30H2,1-8H3/t33-,34-,35+,36+/m1/s1
InChIKeyGRKGMYVOIVLZQW-NWJWHWDBSA-N
XLogP8.16
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.08
LogP ≤ 58.16
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-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10556399) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-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-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is CCCN1C(=O)N(CCC)[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-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The InChIKey is GRKGMYVOIVLZQW-NWJWHWDBSA-N. The full InChI is InChI=1S/C37H62N2O5Si2/c1-9-21-38-33(27-31-17-13-11-14-18-31)35(43-29-41-23-25-45(3,4)5)36(44-30-42-24-26-46(6,7)8)34(39(22-10-2)37(38)40)28-32-19-15-12-16-20-32/h11-20,33-36H,9-10,21-30H2,1-8H3/t33-,34-,35+,36+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 671.08 g/mol, XLogP of 8.16, 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-dipropyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10556399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).