tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate

C36H39F2N5O8 — CID 158896525

IUPACtert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccccc4)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C36H39F2N5O8/c1-36(2,3)51-35(48)43-28(40-30-31(43)24(37)20-25(38)32(30)50-23-14-8-7-9-15-23)21-42-18-12-13-22(33(42)46)19-27(44)26(39-34(47)49-6)16-10-11-17-29(45)41(4)5/h7-9,11-15,17-18,20,26H,10,16,19,21H2,1-6H3,(H,39,47)/b17-11+/t26-/m0/s1
InChIKeyPWYPKVNFOVLGSY-LJZAYONRSA-N
MW707.73 g/mol
LogP5.36
Rot. Bonds12

About tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate

tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate (PubChem CID 158896525) has the molecular formula C36H39F2N5O8 and a molecular weight of 707.73 g/mol. Its IUPAC name is tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate
PubChem CID158896525
Molecular FormulaC36H39F2N5O8
Molecular Weight707.73 g/mol
Exact Mass707.28
IUPAC Nametert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccccc4)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C36H39F2N5O8/c1-36(2,3)51-35(48)43-28(40-30-31(43)24(37)20-25(38)32(30)50-23-14-8-7-9-15-23)21-42-18-12-13-22(33(42)46)19-27(44)26(39-34(47)49-6)16-10-11-17-29(45)41(4)5/h7-9,11-15,17-18,20,26H,10,16,19,21H2,1-6H3,(H,39,47)/b17-11+/t26-/m0/s1
InChIKeyPWYPKVNFOVLGSY-LJZAYONRSA-N
XLogP5.36
TPSA151.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.73
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate (CID 158896525) is tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccccc4)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate?
The InChIKey is PWYPKVNFOVLGSY-LJZAYONRSA-N. The full InChI is InChI=1S/C36H39F2N5O8/c1-36(2,3)51-35(48)43-28(40-30-31(43)24(37)20-25(38)32(30)50-23-14-8-7-9-15-23)21-42-18-12-13-22(33(42)46)19-27(44)26(39-34(47)49-6)16-10-11-17-29(45)41(4)5/h7-9,11-15,17-18,20,26H,10,16,19,21H2,1-6H3,(H,39,47)/b17-11+/t26-/m0/s1.
What are the key properties of tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate?
tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate has a molecular weight of 707.73 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate is sourced from PubChem (CID 158896525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).