tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C39H42FN5O4 — CID 58384729

About tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58384729) has the molecular formula C39H42FN5O4 and a molecular weight of 663.79 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 58384729
• Molecular Formula: C39H42FN5O4
• Molecular Weight: 663.79 g/mol
• Exact Mass: 663.32
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(C#Cc3cc(F)c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4c3)cc2)C1
• InChI: InChI=1S/C39H42FN5O4/c1-38(2,3)48-36(46)44-30-16-24(30)18-32(44)28-15-26(20-41-28)23-11-9-21(10-12-23)7-8-22-13-27(40)34-29(14-22)42-35(43-34)33-19-25-17-31(25)45(33)37(47)49-39(4,5)6/h9-14,20,24-25,30-33H,15-19H2,1-6H3,(H,42,43)/t24-,25-,30-,31-,32+,33+/m1/s1
• InChIKey: BLHHTNCEJHEFGK-MOXXTEBUSA-N
• XLogP: 7.76
• TPSA: 100.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.79
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58384729) is tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-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]1C1=NC=C(c2ccc(C#Cc3cc(F)c4nc([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)[nH]c4c3)cc2)C1.

What is the InChIKey of tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is BLHHTNCEJHEFGK-MOXXTEBUSA-N. The full InChI is InChI=1S/C39H42FN5O4/c1-38(2,3)48-36(46)44-30-16-24(30)18-32(44)28-15-26(20-41-28)23-11-9-21(10-12-23)7-8-22-13-27(40)34-29(14-22)42-35(43-34)33-19-25-17-31(25)45(33)37(47)49-39(4,5)6/h9-14,20,24-25,30-33H,15-19H2,1-6H3,(H,42,43)/t24-,25-,30-,31-,32+,33+/m1/s1.

What are the key properties of tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 663.79 g/mol, XLogP of 7.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[4-[4-[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]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58384729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).