tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate

C34H44F2N6O7 — CID 146363535

IUPACtert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C34H44F2N6O7/c1-33(2,3)18-20-21(35)17-22(36)28-27(20)39-25(42(28)32(47)49-34(4,5)6)19-41-16-12-14-24(30(41)45)37-29(44)23(38-31(46)48-9)13-10-11-15-26(43)40(7)8/h11-12,14-17,23H,10,13,18-19H2,1-9H3,(H,37,44)(H,38,46)/b15-11+/t23-/m0/s1
InChIKeyJKGFQEXGENZTDE-FWRIEMNASA-N
MW686.76 g/mol
LogP4.98
Rot. Bonds10

About tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate (PubChem CID 146363535) has the molecular formula C34H44F2N6O7 and a molecular weight of 686.76 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate
PubChem CID146363535
Molecular FormulaC34H44F2N6O7
Molecular Weight686.76 g/mol
Exact Mass686.32
IUPAC Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C34H44F2N6O7/c1-33(2,3)18-20-21(35)17-22(36)28-27(20)39-25(42(28)32(47)49-34(4,5)6)19-41-16-12-14-24(30(41)45)37-29(44)23(38-31(46)48-9)13-10-11-15-26(43)40(7)8/h11-12,14-17,23H,10,13,18-19H2,1-9H3,(H,37,44)(H,38,46)/b15-11+/t23-/m0/s1
InChIKeyJKGFQEXGENZTDE-FWRIEMNASA-N
XLogP4.98
TPSA153.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.76
LogP ≤ 54.98
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-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-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-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate (CID 146363535) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate?
The InChIKey is JKGFQEXGENZTDE-FWRIEMNASA-N. The full InChI is InChI=1S/C34H44F2N6O7/c1-33(2,3)18-20-21(35)17-22(36)28-27(20)39-25(42(28)32(47)49-34(4,5)6)19-41-16-12-14-24(30(41)45)37-29(44)23(38-31(46)48-9)13-10-11-15-26(43)40(7)8/h11-12,14-17,23H,10,13,18-19H2,1-9H3,(H,37,44)(H,38,46)/b15-11+/t23-/m0/s1.
What are the key properties of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate?
tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate has a molecular weight of 686.76 g/mol, XLogP of 4.98, 10 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-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-5,7-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 146363535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).