tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C40H43FN6O4 — CID 58384803

IUPACtert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3cc(F)c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4c3)ccc1-2
InChIInChI=1S/C40H43FN6O4/c1-39(2,3)50-37(48)46-29-16-23(29)18-31(46)35-42-27-12-10-22-13-20(9-11-25(22)33(27)44-35)7-8-21-14-26(41)34-28(15-21)43-36(45-34)32-19-24-17-30(24)47(32)38(49)51-40(4,5)6/h9,11,13-15,23-24,29-32H,10,12,16-19H2,1-6H3,(H,42,44)(H,43,45)/t23-,24-,29-,30-,31+,32+/m1/s1
InChIKeyAUESGOKBGCZABV-YEOJCBRSSA-N
MW690.82 g/mol
LogP7.73
Rot. Bonds2

About tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58384803) has the molecular formula C40H43FN6O4 and a molecular weight of 690.82 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58384803
Molecular FormulaC40H43FN6O4
Molecular Weight690.82 g/mol
Exact Mass690.33
IUPAC Nametert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3cc(F)c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4c3)ccc1-2
InChIInChI=1S/C40H43FN6O4/c1-39(2,3)50-37(48)46-29-16-23(29)18-31(46)35-42-27-12-10-22-13-20(9-11-25(22)33(27)44-35)7-8-21-14-26(41)34-28(15-21)43-36(45-34)32-19-24-17-30(24)47(32)38(49)51-40(4,5)6/h9,11,13-15,23-24,29-32H,10,12,16-19H2,1-6H3,(H,42,44)(H,43,45)/t23-,24-,29-,30-,31+,32+/m1/s1
InChIKeyAUESGOKBGCZABV-YEOJCBRSSA-N
XLogP7.73
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-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 (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58384803) is tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3cc(F)c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4c3)ccc1-2.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is AUESGOKBGCZABV-YEOJCBRSSA-N. The full InChI is InChI=1S/C40H43FN6O4/c1-39(2,3)50-37(48)46-29-16-23(29)18-31(46)35-42-27-12-10-22-13-20(9-11-25(22)33(27)44-35)7-8-21-14-26(41)34-28(15-21)43-36(45-34)32-19-24-17-30(24)47(32)38(49)51-40(4,5)6/h9,11,13-15,23-24,29-32H,10,12,16-19H2,1-6H3,(H,42,44)(H,43,45)/t23-,24-,29-,30-,31+,32+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 690.82 g/mol, XLogP of 7.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[7-[2-[7-fluoro-2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58384803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).