tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C39H42BrClN6O4 — CID 123293275

IUPACtert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2c(cc(Cl)c3cc(-c4ccc(-c5nc(C6CC7CC7N6C(=O)OC(C)(C)C)[nH]c5Br)cc4)ccc32)[nH]1
InChIInChI=1S/C39H42BrClN6O4/c1-38(2,3)50-36(48)46-15-7-8-28(46)34-42-27-19-26(41)25-16-22(13-14-24(25)32(27)44-34)20-9-11-21(12-10-20)31-33(40)45-35(43-31)30-18-23-17-29(23)47(30)37(49)51-39(4,5)6/h9-14,16,19,23,28-30H,7-8,15,17-18H2,1-6H3,(H,42,44)(H,43,45)
InChIKeyHMBJYVOEMYPTSB-UHFFFAOYSA-N
MW774.16 g/mol
LogP10.33
Rot. Bonds4

About tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 123293275) has the molecular formula C39H42BrClN6O4 and a molecular weight of 774.16 g/mol. Its IUPAC name is tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID123293275
Molecular FormulaC39H42BrClN6O4
Molecular Weight774.16 g/mol
Exact Mass772.21
IUPAC Nametert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2c(cc(Cl)c3cc(-c4ccc(-c5nc(C6CC7CC7N6C(=O)OC(C)(C)C)[nH]c5Br)cc4)ccc32)[nH]1
InChIInChI=1S/C39H42BrClN6O4/c1-38(2,3)50-36(48)46-15-7-8-28(46)34-42-27-19-26(41)25-16-22(13-14-24(25)32(27)44-34)20-9-11-21(12-10-20)31-33(40)45-35(43-31)30-18-23-17-29(23)47(30)37(49)51-39(4,5)6/h9-14,16,19,23,28-30H,7-8,15,17-18H2,1-6H3,(H,42,44)(H,43,45)
InChIKeyHMBJYVOEMYPTSB-UHFFFAOYSA-N
XLogP10.33
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.16
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 123293275) is tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2c(cc(Cl)c3cc(-c4ccc(-c5nc(C6CC7CC7N6C(=O)OC(C)(C)C)[nH]c5Br)cc4)ccc32)[nH]1.
What is the InChIKey of tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is HMBJYVOEMYPTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42BrClN6O4/c1-38(2,3)50-36(48)46-15-7-8-28(46)34-42-27-19-26(41)25-16-22(13-14-24(25)32(27)44-34)20-9-11-21(12-10-20)31-33(40)45-35(43-31)30-18-23-17-29(23)47(30)37(49)51-39(4,5)6/h9-14,16,19,23,28-30H,7-8,15,17-18H2,1-6H3,(H,42,44)(H,43,45).
What are the key properties of tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 774.16 g/mol, XLogP of 10.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 123293275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).