tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C38H45FN6O4 — CID 70865521

About tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 70865521) has the molecular formula C38H45FN6O4 and a molecular weight of 668.81 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 70865521
• Molecular Formula: C38H45FN6O4
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.35
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC1CC1)c1nc2ccc(C#Cc3ccc(C4CN=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)N4)c(F)c3)cc2[nH]1
• InChI: InChI=1S/C38H45FN6O4/c1-37(2,3)48-35(46)44-29(17-22-9-10-22)33-41-27-14-12-23(16-28(27)42-33)8-7-21-11-13-25(26(39)15-21)30-20-40-34(43-30)32-19-24-18-31(24)45(32)36(47)49-38(4,5)6/h11-16,22,24,29-32H,9-10,17-20H2,1-6H3,(H,40,43)(H,41,42)(H,44,46)/t24-,29+,30?,31-,32+/m1/s1
• InChIKey: PURHVRBOTWGFPY-PMPBLLBSSA-N
• XLogP: 6.91
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 70865521) is tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N[C@@H](CC1CC1)c1nc2ccc(C#Cc3ccc(C4CN=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)N4)c(F)c3)cc2[nH]1.

What is the InChIKey of tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is PURHVRBOTWGFPY-PMPBLLBSSA-N. The full InChI is InChI=1S/C38H45FN6O4/c1-37(2,3)48-35(46)44-29(17-22-9-10-22)33-41-27-14-12-23(16-28(27)42-33)8-7-21-11-13-25(26(39)15-21)30-20-40-34(43-30)32-19-24-18-31(24)45(32)36(47)49-38(4,5)6/h11-16,22,24,29-32H,9-10,17-20H2,1-6H3,(H,40,43)(H,41,42)(H,44,46)/t24-,29+,30?,31-,32+/m1/s1.

What are the key properties of tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 668.81 g/mol, XLogP of 6.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[5-[4-[2-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]-2-fluorophenyl]-4,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 70865521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).