methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate

C34H44F6N6O6Si — CID 166638735

IUPACmethyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C(F)(F)F)C(F)(F)F)cccc3n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C34H44F6N6O6Si/c1-44(2)28(47)15-8-7-12-23(42-32(50)51-3)30(48)41-24-13-10-16-45(31(24)49)20-27-43-29-22(19-26(33(35,36)37)34(38,39)40)11-9-14-25(29)46(27)21-52-17-18-53(4,5)6/h8-11,13-16,23,26H,7,12,17-21H2,1-6H3,(H,41,48)(H,42,50)/b15-8+/t23-/m0/s1
InChIKeyNVBKJTFULFCRQR-XAYULXIRSA-N
MW774.84 g/mol
LogP5.93
Rot. Bonds16

About methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate (PubChem CID 166638735) has the molecular formula C34H44F6N6O6Si and a molecular weight of 774.84 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
PubChem CID166638735
Molecular FormulaC34H44F6N6O6Si
Molecular Weight774.84 g/mol
Exact Mass774.30
IUPAC Namemethyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C(F)(F)F)C(F)(F)F)cccc3n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C34H44F6N6O6Si/c1-44(2)28(47)15-8-7-12-23(42-32(50)51-3)30(48)41-24-13-10-16-45(31(24)49)20-27-43-29-22(19-26(33(35,36)37)34(38,39)40)11-9-14-25(29)46(27)21-52-17-18-53(4,5)6/h8-11,13-16,23,26H,7,12,17-21H2,1-6H3,(H,41,48)(H,42,50)/b15-8+/t23-/m0/s1
InChIKeyNVBKJTFULFCRQR-XAYULXIRSA-N
XLogP5.93
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.84
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate (CID 166638735) is methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C(F)(F)F)C(F)(F)F)cccc3n2COCC[Si](C)(C)C)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
The InChIKey is NVBKJTFULFCRQR-XAYULXIRSA-N. The full InChI is InChI=1S/C34H44F6N6O6Si/c1-44(2)28(47)15-8-7-12-23(42-32(50)51-3)30(48)41-24-13-10-16-45(31(24)49)20-27-43-29-22(19-26(33(35,36)37)34(38,39)40)11-9-14-25(29)46(27)21-52-17-18-53(4,5)6/h8-11,13-16,23,26H,7,12,17-21H2,1-6H3,(H,41,48)(H,42,50)/b15-8+/t23-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate has a molecular weight of 774.84 g/mol, XLogP of 5.93, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate is sourced from PubChem (CID 166638735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).