(5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one

C49H71N3O7Si2 — CID 89388477

IUPAC(5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
SMILESCCCCOc1cccc(CN2C(=O)N(Cc3ccc(OCOCC[Si](C)(C)C)c(OC)c3)N(Cc3ccccc3)C[C@@H](OCOCC[Si](C)(C)C)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C49H71N3O7Si2/c1-9-10-26-57-44-23-17-22-42(31-44)35-51-45(32-40-18-13-11-14-19-40)48(59-39-56-28-30-61(6,7)8)37-50(34-41-20-15-12-16-21-41)52(49(51)53)36-43-24-25-46(47(33-43)54-2)58-38-55-27-29-60(3,4)5/h11-25,31,33,45,48H,9-10,26-30,32,34-39H2,1-8H3/t45-,48-/m1/s1
InChIKeyVMGYXHSKXCGWRI-GLYYOXEBSA-N
MW870.29 g/mol
LogP10.73
Rot. Bonds25

About (5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one

(5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one (PubChem CID 89388477) has the molecular formula C49H71N3O7Si2 and a molecular weight of 870.29 g/mol. Its IUPAC name is (5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one.

Molecular Properties

Compound Name(5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
PubChem CID89388477
Molecular FormulaC49H71N3O7Si2
Molecular Weight870.29 g/mol
Exact Mass869.48
IUPAC Name(5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one
SMILESCCCCOc1cccc(CN2C(=O)N(Cc3ccc(OCOCC[Si](C)(C)C)c(OC)c3)N(Cc3ccccc3)C[C@@H](OCOCC[Si](C)(C)C)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C49H71N3O7Si2/c1-9-10-26-57-44-23-17-22-42(31-44)35-51-45(32-40-18-13-11-14-19-40)48(59-39-56-28-30-61(6,7)8)37-50(34-41-20-15-12-16-21-41)52(49(51)53)36-43-24-25-46(47(33-43)54-2)58-38-55-27-29-60(3,4)5/h11-25,31,33,45,48H,9-10,26-30,32,34-39H2,1-8H3/t45-,48-/m1/s1
InChIKeyVMGYXHSKXCGWRI-GLYYOXEBSA-N
XLogP10.73
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.29
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one?
The IUPAC name of (5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one (CID 89388477) is (5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one.
What is the SMILES notation for (5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one?
The canonical SMILES for (5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one is CCCCOc1cccc(CN2C(=O)N(Cc3ccc(OCOCC[Si](C)(C)C)c(OC)c3)N(Cc3ccccc3)C[C@@H](OCOCC[Si](C)(C)C)[C@H]2Cc2ccccc2)c1.
What is the InChIKey of (5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one?
The InChIKey is VMGYXHSKXCGWRI-GLYYOXEBSA-N. The full InChI is InChI=1S/C49H71N3O7Si2/c1-9-10-26-57-44-23-17-22-42(31-44)35-51-45(32-40-18-13-11-14-19-40)48(59-39-56-28-30-61(6,7)8)37-50(34-41-20-15-12-16-21-41)52(49(51)53)36-43-24-25-46(47(33-43)54-2)58-38-55-27-29-60(3,4)5/h11-25,31,33,45,48H,9-10,26-30,32,34-39H2,1-8H3/t45-,48-/m1/s1.
What are the key properties of (5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one?
(5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one has a molecular weight of 870.29 g/mol, XLogP of 10.73, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-1,5-dibenzyl-4-[(3-butoxyphenyl)methyl]-2-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]methyl]-6-(2-trimethylsilylethoxymethoxy)-1,2,4-triazepan-3-one is sourced from PubChem (CID 89388477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).