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

C35H36F4N6O8 — CID 146363858

IUPACtert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C35H36F4N6O8/c1-35(2,3)53-34(50)45-26(42-28-29(45)21(38)17-22(39)30(28)52-25-14-13-19(36)16-20(25)37)18-44-15-9-11-24(32(44)48)40-31(47)23(41-33(49)51-6)10-7-8-12-27(46)43(4)5/h8-9,11-17,23H,7,10,18H2,1-6H3,(H,40,47)(H,41,49)/b12-8+/t23-/m0/s1
InChIKeyQHYUSGGZPMKARP-UJVYDMDKSA-N
MW744.70 g/mol
LogP5.47
Rot. Bonds11

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

tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate (PubChem CID 146363858) has the molecular formula C35H36F4N6O8 and a molecular weight of 744.70 g/mol. Its IUPAC name is tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate
PubChem CID146363858
Molecular FormulaC35H36F4N6O8
Molecular Weight744.70 g/mol
Exact Mass744.25
IUPAC Nametert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C35H36F4N6O8/c1-35(2,3)53-34(50)45-26(42-28-29(45)21(38)17-22(39)30(28)52-25-14-13-19(36)16-20(25)37)18-44-15-9-11-24(32(44)48)40-31(47)23(41-33(49)51-6)10-7-8-12-27(46)43(4)5/h8-9,11-17,23H,7,10,18H2,1-6H3,(H,40,47)(H,41,49)/b12-8+/t23-/m0/s1
InChIKeyQHYUSGGZPMKARP-UJVYDMDKSA-N
XLogP5.47
TPSA163.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.70
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate (CID 146363858) is tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate?
The InChIKey is QHYUSGGZPMKARP-UJVYDMDKSA-N. The full InChI is InChI=1S/C35H36F4N6O8/c1-35(2,3)53-34(50)45-26(42-28-29(45)21(38)17-22(39)30(28)52-25-14-13-19(36)16-20(25)37)18-44-15-9-11-24(32(44)48)40-31(47)23(41-33(49)51-6)10-7-8-12-27(46)43(4)5/h8-9,11-17,23H,7,10,18H2,1-6H3,(H,40,47)(H,41,49)/b12-8+/t23-/m0/s1.
What are the key properties of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate?
tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate has a molecular weight of 744.70 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 146363858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).