tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate

C41H51BrN6O4 — CID 129022834

IUPACtert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
SMILESC[C@H]1CC[C@H]1N(C(=O)OC(C)(C)C)[C@@H](C)c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC6CC6N5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)c(Br)[nH]1
InChIInChI=1S/C41H51BrN6O4/c1-23-9-19-31(23)47(38(49)51-40(3,4)5)24(2)36-45-34(35(42)46-36)28-16-12-26(13-17-28)25-10-14-27(15-11-25)30-22-43-37(44-30)32-20-18-29-21-33(29)48(32)39(50)52-41(6,7)8/h10-17,22-24,29,31-33H,9,18-21H2,1-8H3,(H,43,44)(H,45,46)/t23-,24-,29?,31+,32-,33?/m0/s1
InChIKeyHEUCYAYIKUBXHG-QJMOSIGGSA-N
MW771.80 g/mol
LogP10.45
Rot. Bonds7

About tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 129022834) has the molecular formula C41H51BrN6O4 and a molecular weight of 771.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID129022834
Molecular FormulaC41H51BrN6O4
Molecular Weight771.80 g/mol
Exact Mass770.32
IUPAC Nametert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
SMILESC[C@H]1CC[C@H]1N(C(=O)OC(C)(C)C)[C@@H](C)c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC6CC6N5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)c(Br)[nH]1
InChIInChI=1S/C41H51BrN6O4/c1-23-9-19-31(23)47(38(49)51-40(3,4)5)24(2)36-45-34(35(42)46-36)28-16-12-26(13-17-28)25-10-14-27(15-11-25)30-22-43-37(44-30)32-20-18-29-21-33(29)48(32)39(50)52-41(6,7)8/h10-17,22-24,29,31-33H,9,18-21H2,1-8H3,(H,43,44)(H,45,46)/t23-,24-,29?,31+,32-,33?/m0/s1
InChIKeyHEUCYAYIKUBXHG-QJMOSIGGSA-N
XLogP10.45
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.80
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415
tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 74409491
tert-butyl 3-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982136
tert-butyl (2S,5S)-2-[5-[4-[4-[5-fluoro-2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 58519356
tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]quinoxalin-6-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123682956
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
CID 67992942
tert-butyl (1S,3R,5S)-3-[5-[6-[3-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 66982259
tert-butyl (1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498993
tert-butyl (1S,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 70820601
tert-butyl 2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 66981846
methyl N-[(2S)-1-[(1R,3S)-3-[5-bromo-4-[4-[4-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58519352
(1R,3S,5R)-3-[5-[6-[4-[2-[(1R,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 66982489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate (CID 129022834) is tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate is C[C@H]1CC[C@H]1N(C(=O)OC(C)(C)C)[C@@H](C)c1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCC6CC6N5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)c(Br)[nH]1.
What is the InChIKey of tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is HEUCYAYIKUBXHG-QJMOSIGGSA-N. The full InChI is InChI=1S/C41H51BrN6O4/c1-23-9-19-31(23)47(38(49)51-40(3,4)5)24(2)36-45-34(35(42)46-36)28-16-12-26(13-17-28)25-10-14-27(15-11-25)30-22-43-37(44-30)32-20-18-29-21-33(29)48(32)39(50)52-41(6,7)8/h10-17,22-24,29,31-33H,9,18-21H2,1-8H3,(H,43,44)(H,45,46)/t23-,24-,29?,31+,32-,33?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate?
tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 771.80 g/mol, XLogP of 10.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-[4-[4-[5-bromo-2-[(1S)-1-[[(1R,2S)-2-methylcyclobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 129022834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).