ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate

C47H71N5O9Si — CID 153483892

IUPACethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
SMILESCCCCO[Si](C)(C)CCCOCCOC(=O)CCC(=O)N(CCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)Cc1cn(C(CC(C)(C)C(=O)OCC)c2ccccc2)nn1
InChIInChI=1S/C47H71N5O9Si/c1-7-9-27-61-62(5,6)30-17-26-58-28-29-60-41(54)23-22-40(53)50(24-15-10-11-16-25-51-44(55)42-36-20-21-37(31-36)43(42)45(51)56)33-38-34-52(49-48-38)39(35-18-13-12-14-19-35)32-47(3,4)46(57)59-8-2/h12-14,18-21,34,36-37,39,42-43H,7-11,15-17,22-33H2,1-6H3/t36-,37+,39?,42+,43-
InChIKeyFHNZQNAEOONQGX-MARHBJCKSA-N
MW878.20 g/mol
LogP7.29
Rot. Bonds29

About ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate

ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate (PubChem CID 153483892) has the molecular formula C47H71N5O9Si and a molecular weight of 878.20 g/mol. Its IUPAC name is ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
PubChem CID153483892
Molecular FormulaC47H71N5O9Si
Molecular Weight878.20 g/mol
Exact Mass877.50
IUPAC Nameethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
SMILESCCCCO[Si](C)(C)CCCOCCOC(=O)CCC(=O)N(CCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)Cc1cn(C(CC(C)(C)C(=O)OCC)c2ccccc2)nn1
InChIInChI=1S/C47H71N5O9Si/c1-7-9-27-61-62(5,6)30-17-26-58-28-29-60-41(54)23-22-40(53)50(24-15-10-11-16-25-51-44(55)42-36-20-21-37(31-36)43(42)45(51)56)33-38-34-52(49-48-38)39(35-18-13-12-14-19-35)32-47(3,4)46(57)59-8-2/h12-14,18-21,34,36-37,39,42-43H,7-11,15-17,22-33H2,1-6H3/t36-,37+,39?,42+,43-
InChIKeyFHNZQNAEOONQGX-MARHBJCKSA-N
XLogP7.29
TPSA159.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.20
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
The IUPAC name of ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate (CID 153483892) is ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
The canonical SMILES for ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate is CCCCO[Si](C)(C)CCCOCCOC(=O)CCC(=O)N(CCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)Cc1cn(C(CC(C)(C)C(=O)OCC)c2ccccc2)nn1.
What is the InChIKey of ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
The InChIKey is FHNZQNAEOONQGX-MARHBJCKSA-N. The full InChI is InChI=1S/C47H71N5O9Si/c1-7-9-27-61-62(5,6)30-17-26-58-28-29-60-41(54)23-22-40(53)50(24-15-10-11-16-25-51-44(55)42-36-20-21-37(31-36)43(42)45(51)56)33-38-34-52(49-48-38)39(35-18-13-12-14-19-35)32-47(3,4)46(57)59-8-2/h12-14,18-21,34,36-37,39,42-43H,7-11,15-17,22-33H2,1-6H3/t36-,37+,39?,42+,43-.
What are the key properties of ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate?
ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate has a molecular weight of 878.20 g/mol, XLogP of 7.29, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[[4-[2-[3-[butoxy(dimethyl)silyl]propoxy]ethoxy]-4-oxobutanoyl]-[6-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexyl]amino]methyl]triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 153483892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).