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

C47H60F6N2O5Si2 — CID 10724419

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

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10724419) has the molecular formula C47H60F6N2O5Si2 and a molecular weight of 903.17 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[4-(trifluoromethyl)phenyl]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[[4-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• PubChem CID: 10724419
• Molecular Formula: C47H60F6N2O5Si2
• Molecular Weight: 903.17 g/mol
• Exact Mass: 902.39
• IUPAC Name: (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
• SMILES: C[Si](C)(C)CCOCO[C@@H]1[C@@H](OCOCC[Si](C)(C)C)[C@@H](Cc2ccccc2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C47H60F6N2O5Si2/c1-61(2,3)27-25-57-33-59-43-41(29-35-13-9-7-10-14-35)54(31-37-17-21-39(22-18-37)46(48,49)50)45(56)55(32-38-19-23-40(24-20-38)47(51,52)53)42(30-36-15-11-8-12-16-36)44(43)60-34-58-26-28-62(4,5)6/h7-24,41-44H,25-34H2,1-6H3/t41-,42-,43+,44+/m1/s1
• InChIKey: PGAYGODEYMYXTD-QHQGJXSCSA-N
• XLogP: 11.78
• TPSA: 60.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.17
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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[[4-(trifluoromethyl)phenyl]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[[4-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10724419) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[4-(trifluoromethyl)phenyl]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[[4-(trifluoromethyl)phenyl]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[[4-(trifluoromethyl)phenyl]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(Cc2ccc(C(F)(F)F)cc2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@@H]1Cc1ccccc1.

What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

The InChIKey is PGAYGODEYMYXTD-QHQGJXSCSA-N. The full InChI is InChI=1S/C47H60F6N2O5Si2/c1-61(2,3)27-25-57-33-59-43-41(29-35-13-9-7-10-14-35)54(31-37-17-21-39(22-18-37)46(48,49)50)45(56)55(32-38-19-23-40(24-20-38)47(51,52)53)42(30-36-15-11-8-12-16-36)44(43)60-34-58-26-28-62(4,5)6/h7-24,41-44H,25-34H2,1-6H3/t41-,42-,43+,44+/m1/s1.

What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 903.17 g/mol, XLogP of 11.78, 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[[4-(trifluoromethyl)phenyl]methyl]-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10724419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).