tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate

C36H44N6O4S — CID 123516483

IUPACtert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4nc(C5SC6C5CCCN6C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1
InChIInChI=1S/C36H44N6O4S/c1-35(2,3)45-33(43)41-17-8-10-28(41)30-37-20-27(40-30)22-13-11-21(12-14-22)23-15-16-25-26(19-23)39-31(38-25)29-24-9-7-18-42(32(24)47-29)34(44)46-36(4,5)6/h11-16,19-20,24,28-29,32H,7-10,17-18H2,1-6H3,(H,37,40)(H,38,39)
InChIKeyMWQPTMOJHFSDRS-UHFFFAOYSA-N
MW656.85 g/mol
LogP8.45
Rot. Bonds4

About tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate

tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 123516483) has the molecular formula C36H44N6O4S and a molecular weight of 656.85 g/mol. Its IUPAC name is tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID123516483
Molecular FormulaC36H44N6O4S
Molecular Weight656.85 g/mol
Exact Mass656.31
IUPAC Nametert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4nc(C5SC6C5CCCN6C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1
InChIInChI=1S/C36H44N6O4S/c1-35(2,3)45-33(43)41-17-8-10-28(41)30-37-20-27(40-30)22-13-11-21(12-14-22)23-15-16-25-26(19-23)39-31(38-25)29-24-9-7-18-42(32(24)47-29)34(44)46-36(4,5)6/h11-16,19-20,24,28-29,32H,7-10,17-18H2,1-6H3,(H,37,40)(H,38,39)
InChIKeyMWQPTMOJHFSDRS-UHFFFAOYSA-N
XLogP8.45
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[6-[5-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123246812
tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681777
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66982317
tert-butyl (2S)-2-[6-[5-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67991457
tert-butyl (2S)-2-[6-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cinnolin-3-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 70648905
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
tert-butyl (2S)-2-[6-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 130415016
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 118319111
tert-butyl (2S)-2-[6-[3-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 158010392
tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 159849956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate (CID 123516483) is tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4nc(C5SC6C5CCCN6C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1.
What is the InChIKey of tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is MWQPTMOJHFSDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4S/c1-35(2,3)45-33(43)41-17-8-10-28(41)30-37-20-27(40-30)22-13-11-21(12-14-22)23-15-16-25-26(19-23)39-31(38-25)29-24-9-7-18-42(32(24)47-29)34(44)46-36(4,5)6/h11-16,19-20,24,28-29,32H,7-10,17-18H2,1-6H3,(H,37,40)(H,38,39).
What are the key properties of tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate?
tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 656.85 g/mol, XLogP of 8.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-8-thia-2-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 123516483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).