methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate

C27H35F3N2O8SSi — CID 11966637

IUPACmethyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate
SMILESCOC(=O)C(C[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccccc1)C2=O)N(COCC[Si](C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C27H35F3N2O8SSi/c1-39-23(34)22(31(25(36)27(28,29)30)18-40-14-15-42(2,3)4)17-26-12-10-20(33)16-19(26)11-13-32(24(26)35)41(37,38)21-8-6-5-7-9-21/h5-10,12,19,22H,11,13-18H2,1-4H3/t19-,22?,26-/m0/s1
InChIKeyUIZVTQQVQGVKON-CLSOUDOTSA-N
MW632.73 g/mol
LogP3.37
Rot. Bonds11

About methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate

methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate (PubChem CID 11966637) has the molecular formula C27H35F3N2O8SSi and a molecular weight of 632.73 g/mol. Its IUPAC name is methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate
PubChem CID11966637
Molecular FormulaC27H35F3N2O8SSi
Molecular Weight632.73 g/mol
Exact Mass632.18
IUPAC Namemethyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate
SMILESCOC(=O)C(C[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccccc1)C2=O)N(COCC[Si](C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C27H35F3N2O8SSi/c1-39-23(34)22(31(25(36)27(28,29)30)18-40-14-15-42(2,3)4)17-26-12-10-20(33)16-19(26)11-13-32(24(26)35)41(37,38)21-8-6-5-7-9-21/h5-10,12,19,22H,11,13-18H2,1-4H3/t19-,22?,26-/m0/s1
InChIKeyUIZVTQQVQGVKON-CLSOUDOTSA-N
XLogP3.37
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.73
LogP ≤ 53.37
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'}

Analyze methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate?
The IUPAC name of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate (CID 11966637) is methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate is COC(=O)C(C[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccccc1)C2=O)N(COCC[Si](C)(C)C)C(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate?
The InChIKey is UIZVTQQVQGVKON-CLSOUDOTSA-N. The full InChI is InChI=1S/C27H35F3N2O8SSi/c1-39-23(34)22(31(25(36)27(28,29)30)18-40-14-15-42(2,3)4)17-26-12-10-20(33)16-19(26)11-13-32(24(26)35)41(37,38)21-8-6-5-7-9-21/h5-10,12,19,22H,11,13-18H2,1-4H3/t19-,22?,26-/m0/s1.
What are the key properties of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate?
methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate has a molecular weight of 632.73 g/mol, XLogP of 3.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)-(2-trimethylsilylethoxymethyl)amino]propanoate is sourced from PubChem (CID 11966637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).