tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C41H52N6O4 — CID 70837063

About tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 70837063) has the molecular formula C41H52N6O4 and a molecular weight of 692.91 g/mol. Its IUPAC name is tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 70837063
• Molecular Formula: C41H52N6O4
• Molecular Weight: 692.91 g/mol
• Exact Mass: 692.41
• IUPAC Name: tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC1N(C(=O)OC(C)(C)C)[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@]7(C)C[C@@H]7N6C(=O)OC(C)(C)C)[nH]5)cc4)cc3)[nH]2)CC1(C)C
• InChI: InChI=1S/C41H52N6O4/c1-24-40(8,9)19-31(46(24)36(48)50-38(2,3)4)34-42-22-29(44-34)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-23-43-35(45-30)32-20-41(10)21-33(41)47(32)37(49)51-39(5,6)7/h11-18,22-24,31-33H,19-21H2,1-10H3,(H,42,44)(H,43,45)/t24?,31-,32-,33-,41+/m0/s1
• InChIKey: NQSHQZQUDSLAEM-JDYNTUPKSA-N
• XLogP: 9.69
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.91
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 70837063) is tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC1N(C(=O)OC(C)(C)C)[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@]7(C)C[C@@H]7N6C(=O)OC(C)(C)C)[nH]5)cc4)cc3)[nH]2)CC1(C)C.

What is the InChIKey of tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is NQSHQZQUDSLAEM-JDYNTUPKSA-N. The full InChI is InChI=1S/C41H52N6O4/c1-24-40(8,9)19-31(46(24)36(48)50-38(2,3)4)34-42-22-29(44-34)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-23-43-35(45-30)32-20-41(10)21-33(41)47(32)37(49)51-39(5,6)7/h11-18,22-24,31-33H,19-21H2,1-10H3,(H,42,44)(H,43,45)/t24?,31-,32-,33-,41+/m0/s1.

What are the key properties of tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 692.91 g/mol, XLogP of 9.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,3S,5S)-5-methyl-3-[5-[4-[4-[2-[(2S)-4,4,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 70837063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).