methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate

C31H50N2O7Si — CID 158655950

IUPACmethyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate
SMILESCCc1cc(CO[Si](C)(C)C(C)(C)C)cc(N(C)C(=O)CCC(=O)CNC(=O)CCC(=O)CCCCC(=O)OC)c1
InChIInChI=1S/C31H50N2O7Si/c1-9-23-18-24(22-40-41(7,8)31(2,3)4)20-25(19-23)33(5)29(37)17-15-27(35)21-32-28(36)16-14-26(34)12-10-11-13-30(38)39-6/h18-20H,9-17,21-22H2,1-8H3,(H,32,36)
InChIKeyBHAMAXFKPWQRCU-UHFFFAOYSA-N
MW590.83 g/mol
LogP5.28
Rot. Bonds18

About methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate

methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate (PubChem CID 158655950) has the molecular formula C31H50N2O7Si and a molecular weight of 590.83 g/mol. Its IUPAC name is methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate.

Molecular Properties

Compound Namemethyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate
PubChem CID158655950
Molecular FormulaC31H50N2O7Si
Molecular Weight590.83 g/mol
Exact Mass590.34
IUPAC Namemethyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate
SMILESCCc1cc(CO[Si](C)(C)C(C)(C)C)cc(N(C)C(=O)CCC(=O)CNC(=O)CCC(=O)CCCCC(=O)OC)c1
InChIInChI=1S/C31H50N2O7Si/c1-9-23-18-24(22-40-41(7,8)31(2,3)4)20-25(19-23)33(5)29(37)17-15-27(35)21-32-28(36)16-14-26(34)12-10-11-13-30(38)39-6/h18-20H,9-17,21-22H2,1-8H3,(H,32,36)
InChIKeyBHAMAXFKPWQRCU-UHFFFAOYSA-N
XLogP5.28
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.83
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate?
The IUPAC name of methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate (CID 158655950) is methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate.
What is the SMILES notation for methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate?
The canonical SMILES for methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate is CCc1cc(CO[Si](C)(C)C(C)(C)C)cc(N(C)C(=O)CCC(=O)CNC(=O)CCC(=O)CCCCC(=O)OC)c1.
What is the InChIKey of methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate?
The InChIKey is BHAMAXFKPWQRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O7Si/c1-9-23-18-24(22-40-41(7,8)31(2,3)4)20-25(19-23)33(5)29(37)17-15-27(35)21-32-28(36)16-14-26(34)12-10-11-13-30(38)39-6/h18-20H,9-17,21-22H2,1-8H3,(H,32,36).
What are the key properties of methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate?
methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate has a molecular weight of 590.83 g/mol, XLogP of 5.28, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[[5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethyl-N-methylanilino]-2,5-dioxopentyl]amino]-6,9-dioxononanoate is sourced from PubChem (CID 158655950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).