methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

C37H46F2N6O7Si — CID 153402906

IUPACmethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(COc4ccc(F)cc4F)cccc3n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C37H46F2N6O7Si/c1-43(2)33(46)15-8-7-12-28(41-37(49)50-3)35(47)40-29-13-10-18-44(36(29)48)22-32-42-34-25(23-52-31-17-16-26(38)21-27(31)39)11-9-14-30(34)45(32)24-51-19-20-53(4,5)6/h8-11,13-18,21,28H,7,12,19-20,22-24H2,1-6H3,(H,40,47)(H,41,49)/b15-8+/t28-/m0/s1
InChIKeyHNJUCSCTPUSVIC-HYGYTNKZSA-N
MW752.89 g/mol
LogP5.50
Rot. Bonds17

About methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 153402906) has the molecular formula C37H46F2N6O7Si and a molecular weight of 752.89 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID153402906
Molecular FormulaC37H46F2N6O7Si
Molecular Weight752.89 g/mol
Exact Mass752.32
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(COc4ccc(F)cc4F)cccc3n2COCC[Si](C)(C)C)c1=O
InChIInChI=1S/C37H46F2N6O7Si/c1-43(2)33(46)15-8-7-12-28(41-37(49)50-3)35(47)40-29-13-10-18-44(36(29)48)22-32-42-34-25(23-52-31-17-16-26(38)21-27(31)39)11-9-14-30(34)45(32)24-51-19-20-53(4,5)6/h8-11,13-18,21,28H,7,12,19-20,22-24H2,1-6H3,(H,40,47)(H,41,49)/b15-8+/t28-/m0/s1
InChIKeyHNJUCSCTPUSVIC-HYGYTNKZSA-N
XLogP5.50
TPSA146.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.89
LogP ≤ 55.50
H-Bond Donors ≤ 52
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,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 153402906) is methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(COc4ccc(F)cc4F)cccc3n2COCC[Si](C)(C)C)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is HNJUCSCTPUSVIC-HYGYTNKZSA-N. The full InChI is InChI=1S/C37H46F2N6O7Si/c1-43(2)33(46)15-8-7-12-28(41-37(49)50-3)35(47)40-29-13-10-18-44(36(29)48)22-32-42-34-25(23-52-31-17-16-26(38)21-27(31)39)11-9-14-30(34)45(32)24-51-19-20-53(4,5)6/h8-11,13-18,21,28H,7,12,19-20,22-24H2,1-6H3,(H,40,47)(H,41,49)/b15-8+/t28-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 752.89 g/mol, XLogP of 5.50, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[1-[[4-[(2,4-difluorophenoxy)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 153402906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).