methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate

C38H47F2N5O7Si — CID 157489811

IUPACmethyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(COc4ccc(F)cc4F)cccc3n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C38H47F2N5O7Si/c1-43(2)35(47)15-8-7-13-30(41-38(49)50-3)32(46)21-26-12-10-18-44(37(26)48)23-34-42-36-27(24-52-33-17-16-28(39)22-29(33)40)11-9-14-31(36)45(34)25-51-19-20-53(4,5)6/h8-12,14-18,22,30H,7,13,19-21,23-25H2,1-6H3,(H,41,49)/b15-8+/t30-/m0/s1
InChIKeyVAORNWPXCPLHBD-JHGHDKQOSA-N
MW751.90 g/mol
LogP5.68
Rot. Bonds18

About methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate

methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 157489811) has the molecular formula C38H47F2N5O7Si and a molecular weight of 751.90 g/mol. Its IUPAC name is methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate
PubChem CID157489811
Molecular FormulaC38H47F2N5O7Si
Molecular Weight751.90 g/mol
Exact Mass751.32
IUPAC Namemethyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(COc4ccc(F)cc4F)cccc3n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C38H47F2N5O7Si/c1-43(2)35(47)15-8-7-13-30(41-38(49)50-3)32(46)21-26-12-10-18-44(37(26)48)23-34-42-36-27(24-52-33-17-16-28(39)22-29(33)40)11-9-14-31(36)45(34)25-51-19-20-53(4,5)6/h8-12,14-18,22,30H,7,13,19-21,23-25H2,1-6H3,(H,41,49)/b15-8+/t30-/m0/s1
InChIKeyVAORNWPXCPLHBD-JHGHDKQOSA-N
XLogP5.68
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.90
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate with MolForge

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Related Compounds

(S)-2-(4-ethoxybenzyl)-N,N-diethyl-1-(piperidin-2-ylmethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561114
(R)-2-(4-ethoxybenzyl)-N,N-diethyl-1-(piperidin-2-ylmethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561115
[4-[[1-(3-methylbutyl)-5-(3-methylbutylcarbamoyl)benzimidazol-2-yl]methyl]phenyl] N-heptylcarbamate
CID 168270568
[4-[[5-(diethylcarbamoyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]phenyl] N-heptylcarbamate
CID 168271302
[4-[[1-(3-methylbutyl)-5-(phenylcarbamoyl)benzimidazol-2-yl]methyl]phenyl] N-heptylcarbamate
CID 168289775
[4-[[5-(diethylcarbamoyl)-1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]phenyl] N-heptylcarbamate
CID 168291113
2-[4-[2-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid
CID 3012628
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
CID 25026048
methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 146348210
tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate
CID 147510765
methyl N-[(E,2S)-1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 151323932
2-(4-ethoxybenzyl)-N,N-diethyl-1-(piperidin-4-ylmethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561045

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?
The IUPAC name of methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate (CID 157489811) is methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate.
What is the SMILES notation for methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?
The canonical SMILES for methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(COc4ccc(F)cc4F)cccc3n2COCC[Si](C)(C)C)c1=O.
What is the InChIKey of methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?
The InChIKey is VAORNWPXCPLHBD-JHGHDKQOSA-N. The full InChI is InChI=1S/C38H47F2N5O7Si/c1-43(2)35(47)15-8-7-13-30(41-38(49)50-3)32(46)21-26-12-10-18-44(37(26)48)23-34-42-36-27(24-52-33-17-16-28(39)22-29(33)40)11-9-14-31(36)45(34)25-51-19-20-53(4,5)6/h8-12,14-18,22,30H,7,13,19-21,23-25H2,1-6H3,(H,41,49)/b15-8+/t30-/m0/s1.
What are the key properties of methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate?
methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 751.90 g/mol, XLogP of 5.68, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,3S)-1-[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 157489811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).