tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C44H50N6O4 — CID 67506949

About tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67506949) has the molecular formula C44H50N6O4 and a molecular weight of 726.92 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 67506949
• Molecular Formula: C44H50N6O4
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.39
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)cc3)cc2)[nH]1
• InChI: InChI=1S/C44H50N6O4/c1-42(2,3)53-40(51)49-25-44(19-20-44)23-36(49)38-45-24-35(48-38)29-13-11-27(12-14-29)26-7-9-28(10-8-26)30-16-18-33-34(22-30)47-39(46-33)37-31-15-17-32(21-31)50(37)41(52)54-43(4,5)6/h7-14,16,18,22,24,31-32,36-37H,15,17,19-21,23,25H2,1-6H3,(H,45,48)(H,46,47)/t31-,32+,36-,37-/m0/s1
• InChIKey: LIGZRHWPEXHTNQ-PNXNQFQWSA-N
• XLogP: 10.21
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 67506949) is tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)cc3)cc2)[nH]1.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is LIGZRHWPEXHTNQ-PNXNQFQWSA-N. The full InChI is InChI=1S/C44H50N6O4/c1-42(2,3)53-40(51)49-25-44(19-20-44)23-36(49)38-45-24-35(48-38)29-13-11-27(12-14-29)26-7-9-28(10-8-26)30-16-18-33-34(22-30)47-39(46-33)37-31-15-17-32(21-31)50(37)41(52)54-43(4,5)6/h7-14,16,18,22,24,31-32,36-37H,15,17,19-21,23,25H2,1-6H3,(H,45,48)(H,46,47)/t31-,32+,36-,37-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 726.92 g/mol, XLogP of 10.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[6-[4-[4-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67506949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).