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

C33H44F2N6O6 — CID 146349351

IUPACtert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
SMILESCOC(=O)NC(CC/C=C/C(=O)N(C)C)CNc1cccn(Cc2nc3c(CC(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C33H44F2N6O6/c1-20(2)16-22-23(34)17-24(35)29-28(22)38-26(41(29)32(45)47-33(3,4)5)19-40-15-11-13-25(30(40)43)36-18-21(37-31(44)46-8)12-9-10-14-27(42)39(6)7/h10-11,13-15,17,20-21,36H,9,12,16,18-19H2,1-8H3,(H,37,44)/b14-10+
InChIKeyBNRZWNVGKGLALH-GXDHUFHOSA-N
MW658.75 g/mol
LogP5.07
Rot. Bonds12

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

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate (PubChem CID 146349351) has the molecular formula C33H44F2N6O6 and a molecular weight of 658.75 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
PubChem CID146349351
Molecular FormulaC33H44F2N6O6
Molecular Weight658.75 g/mol
Exact Mass658.33
IUPAC Nametert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
SMILESCOC(=O)NC(CC/C=C/C(=O)N(C)C)CNc1cccn(Cc2nc3c(CC(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C33H44F2N6O6/c1-20(2)16-22-23(34)17-24(35)29-28(22)38-26(41(29)32(45)47-33(3,4)5)19-40-15-11-13-25(30(40)43)36-18-21(37-31(44)46-8)12-9-10-14-27(42)39(6)7/h10-11,13-15,17,20-21,36H,9,12,16,18-19H2,1-8H3,(H,37,44)/b14-10+
InChIKeyBNRZWNVGKGLALH-GXDHUFHOSA-N
XLogP5.07
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 55.07
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)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate (CID 146349351) is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate is COC(=O)NC(CC/C=C/C(=O)N(C)C)CNc1cccn(Cc2nc3c(CC(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The InChIKey is BNRZWNVGKGLALH-GXDHUFHOSA-N. The full InChI is InChI=1S/C33H44F2N6O6/c1-20(2)16-22-23(34)17-24(35)29-28(22)38-26(41(29)32(45)47-33(3,4)5)19-40-15-11-13-25(30(40)43)36-18-21(37-31(44)46-8)12-9-10-14-27(42)39(6)7/h10-11,13-15,17,20-21,36H,9,12,16,18-19H2,1-8H3,(H,37,44)/b14-10+.
What are the key properties of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate has a molecular weight of 658.75 g/mol, XLogP of 5.07, 12 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)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 146349351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).