tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate

C36H50FN7O7 — CID 146363752

IUPACtert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
SMILESCOCCN(C)C(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C36H50FN7O7/c1-23(2)19-24-20-25(37)21-28-31(24)40-29(44(28)35(49)51-36(3,4)5)22-43-16-12-14-27(33(43)47)38-32(46)26(13-10-11-15-30(45)41(6)7)39-34(48)42(8)17-18-50-9/h11-12,14-16,20-21,23,26H,10,13,17-19,22H2,1-9H3,(H,38,46)(H,39,48)/b15-11+/t26-/m0/s1
InChIKeyUSHJLSYFKAVIAT-OKQJEPBTSA-N
MW711.84 g/mol
LogP4.39
Rot. Bonds14

About tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate (PubChem CID 146363752) has the molecular formula C36H50FN7O7 and a molecular weight of 711.84 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
PubChem CID146363752
Molecular FormulaC36H50FN7O7
Molecular Weight711.84 g/mol
Exact Mass711.38
IUPAC Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
SMILESCOCCN(C)C(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C36H50FN7O7/c1-23(2)19-24-20-25(37)21-28-31(24)40-29(44(28)35(49)51-36(3,4)5)22-43-16-12-14-27(33(43)47)38-32(46)26(13-10-11-15-30(45)41(6)7)39-34(48)42(8)17-18-50-9/h11-12,14-16,20-21,23,26H,10,13,17-19,22H2,1-9H3,(H,38,46)(H,39,48)/b15-11+/t26-/m0/s1
InChIKeyUSHJLSYFKAVIAT-OKQJEPBTSA-N
XLogP4.39
TPSA157.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.84
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate (CID 146363752) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate is COCCN(C)C(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The InChIKey is USHJLSYFKAVIAT-OKQJEPBTSA-N. The full InChI is InChI=1S/C36H50FN7O7/c1-23(2)19-24-20-25(37)21-28-31(24)40-29(44(28)35(49)51-36(3,4)5)22-43-16-12-14-27(33(43)47)38-32(46)26(13-10-11-15-30(45)41(6)7)39-34(48)42(8)17-18-50-9/h11-12,14-16,20-21,23,26H,10,13,17-19,22H2,1-9H3,(H,38,46)(H,39,48)/b15-11+/t26-/m0/s1.
What are the key properties of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate has a molecular weight of 711.84 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 146363752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).