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

C36H40F2N6O8 — CID 146363797

IUPACtert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccccc4)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C36H40F2N6O8/c1-36(2,3)52-35(49)44-27(41-29-30(44)23(37)19-24(38)31(29)51-21-22-13-8-7-9-14-22)20-43-18-12-16-26(33(43)47)39-32(46)25(40-34(48)50-6)15-10-11-17-28(45)42(4)5/h7-9,11-14,16-19,25H,10,15,20-21H2,1-6H3,(H,39,46)(H,40,48)/b17-11+/t25-/m0/s1
InChIKeyUUPWEMWDTJFXAS-JHSVMATKSA-N
MW722.75 g/mol
LogP4.97
Rot. Bonds12

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

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate (PubChem CID 146363797) has the molecular formula C36H40F2N6O8 and a molecular weight of 722.75 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]-5,7-difluoro-4-phenylmethoxybenzimidazole-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]-5,7-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate
PubChem CID146363797
Molecular FormulaC36H40F2N6O8
Molecular Weight722.75 g/mol
Exact Mass722.29
IUPAC Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccccc4)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C36H40F2N6O8/c1-36(2,3)52-35(49)44-27(41-29-30(44)23(37)19-24(38)31(29)51-21-22-13-8-7-9-14-22)20-43-18-12-16-26(33(43)47)39-32(46)25(40-34(48)50-6)15-10-11-17-28(45)42(4)5/h7-9,11-14,16-19,25H,10,15,20-21H2,1-6H3,(H,39,46)(H,40,48)/b17-11+/t25-/m0/s1
InChIKeyUUPWEMWDTJFXAS-JHSVMATKSA-N
XLogP4.97
TPSA163.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.75
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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]-5,7-difluoro-4-phenylmethoxybenzimidazole-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]-5,7-difluoro-4-phenylmethoxybenzimidazole-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]-5,7-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate (CID 146363797) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenylmethoxybenzimidazole-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]-5,7-difluoro-4-phenylmethoxybenzimidazole-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]-5,7-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccccc4)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]-5,7-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate?
The InChIKey is UUPWEMWDTJFXAS-JHSVMATKSA-N. The full InChI is InChI=1S/C36H40F2N6O8/c1-36(2,3)52-35(49)44-27(41-29-30(44)23(37)19-24(38)31(29)51-21-22-13-8-7-9-14-22)20-43-18-12-16-26(33(43)47)39-32(46)25(40-34(48)50-6)15-10-11-17-28(45)42(4)5/h7-9,11-14,16-19,25H,10,15,20-21H2,1-6H3,(H,39,46)(H,40,48)/b17-11+/t25-/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]-5,7-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate?
tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate has a molecular weight of 722.75 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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]-5,7-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate is sourced from PubChem (CID 146363797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).