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

C43H72N4O7Si2 — CID 10771702

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethylmorpholin-4-yl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10771702) has the molecular formula C43H72N4O7Si2 and a molecular weight of 813.24 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethylmorpholin-4-yl)-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-ethylmorpholin-4-yl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• PubChem CID: 10771702
• Molecular Formula: C43H72N4O7Si2
• Molecular Weight: 813.24 g/mol
• Exact Mass: 812.49
• IUPAC Name: (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethylmorpholin-4-yl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• SMILES: CCC1CN(N2C(=O)N(N3CCOC(CC)C3)[C@H](Cc3ccccc3)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]2Cc2ccccc2)CCO1
• InChI: InChI=1S/C43H72N4O7Si2/c1-9-37-31-44(21-23-51-37)46-39(29-35-17-13-11-14-18-35)41(53-33-49-25-27-55(3,4)5)42(54-34-50-26-28-56(6,7)8)40(30-36-19-15-12-16-20-36)47(43(46)48)45-22-24-52-38(10-2)32-45/h11-20,37-42H,9-10,21-34H2,1-8H3/t37?,38?,39-,40-,41+,42+/m1/s1
• InChIKey: FSPCQNONFDOVLY-YHGTVNCHSA-N
• XLogP: 7.39
• TPSA: 85.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.24
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethylmorpholin-4-yl)-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-ethylmorpholin-4-yl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10771702) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethylmorpholin-4-yl)-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-ethylmorpholin-4-yl)-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-ethylmorpholin-4-yl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is CCC1CN(N2C(=O)N(N3CCOC(CC)C3)[C@H](Cc3ccccc3)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]2Cc2ccccc2)CCO1.

What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethylmorpholin-4-yl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The InChIKey is FSPCQNONFDOVLY-YHGTVNCHSA-N. The full InChI is InChI=1S/C43H72N4O7Si2/c1-9-37-31-44(21-23-51-37)46-39(29-35-17-13-11-14-18-35)41(53-33-49-25-27-55(3,4)5)42(54-34-50-26-28-56(6,7)8)40(30-36-19-15-12-16-20-36)47(43(46)48)45-22-24-52-38(10-2)32-45/h11-20,37-42H,9-10,21-34H2,1-8H3/t37?,38?,39-,40-,41+,42+/m1/s1.

What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethylmorpholin-4-yl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethylmorpholin-4-yl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 813.24 g/mol, XLogP of 7.39, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethylmorpholin-4-yl)-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10771702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).