butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate

C41H66N2O7Si — CID 71179244

IUPACbutyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate
SMILESCCCCOC(=O)CCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCN(CCC(=O)OCCCC)CCC(=O)OCCCC
InChIInChI=1S/C41H66N2O7Si/c1-7-10-32-47-38(44)23-26-42(27-24-39(45)48-33-11-8-2)29-30-43(28-25-40(46)49-34-12-9-3)31-35-50-51(41(4,5)6,36-19-15-13-16-20-36)37-21-17-14-18-22-37/h13-22H,7-12,23-35H2,1-6H3
InChIKeyGMAWNMBORBZGFY-UHFFFAOYSA-N
MW727.07 g/mol
LogP6.37
Rot. Bonds27

About butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate

butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate (PubChem CID 71179244) has the molecular formula C41H66N2O7Si and a molecular weight of 727.07 g/mol. Its IUPAC name is butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate.

Molecular Properties

Compound Namebutyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate
PubChem CID71179244
Molecular FormulaC41H66N2O7Si
Molecular Weight727.07 g/mol
Exact Mass726.46
IUPAC Namebutyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate
SMILESCCCCOC(=O)CCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCN(CCC(=O)OCCCC)CCC(=O)OCCCC
InChIInChI=1S/C41H66N2O7Si/c1-7-10-32-47-38(44)23-26-42(27-24-39(45)48-33-11-8-2)29-30-43(28-25-40(46)49-34-12-9-3)31-35-50-51(41(4,5)6,36-19-15-13-16-20-36)37-21-17-14-18-22-37/h13-22H,7-12,23-35H2,1-6H3
InChIKeyGMAWNMBORBZGFY-UHFFFAOYSA-N
XLogP6.37
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.07
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate?
The IUPAC name of butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate (CID 71179244) is butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate.
What is the SMILES notation for butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate?
The canonical SMILES for butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate is CCCCOC(=O)CCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCN(CCC(=O)OCCCC)CCC(=O)OCCCC.
What is the InChIKey of butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate?
The InChIKey is GMAWNMBORBZGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N2O7Si/c1-7-10-32-47-38(44)23-26-42(27-24-39(45)48-33-11-8-2)29-30-43(28-25-40(46)49-34-12-9-3)31-35-50-51(41(4,5)6,36-19-15-13-16-20-36)37-21-17-14-18-22-37/h13-22H,7-12,23-35H2,1-6H3.
What are the key properties of butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate?
butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate has a molecular weight of 727.07 g/mol, XLogP of 6.37, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(3-butoxy-3-oxopropyl)-[2-[(3-butoxy-3-oxopropyl)-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]ethyl]amino]propanoate is sourced from PubChem (CID 71179244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).