tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate

C40H45N6O4+ — CID 123776452

About tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate

tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate (PubChem CID 123776452) has the molecular formula C40H45N6O4+ and a molecular weight of 673.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate
• PubChem CID: 123776452
• Molecular Formula: C40H45N6O4+
• Molecular Weight: 673.84 g/mol
• Exact Mass: 673.35
• IUPAC Name: tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccc4c(-c5cnc([C@@H]6CCC=[N+]6C(=O)OC(C)(C)C)[nH]5)cccc34)cc2)[nH]1
• InChI: InChI=1S/C40H45N6O4/c1-39(2,3)49-37(47)45-21-9-15-33(45)35-41-23-31(43-35)26-19-17-25(18-20-26)27-11-7-13-29-28(27)12-8-14-30(29)32-24-42-36(44-32)34-16-10-22-46(34)38(48)50-40(4,5)6/h7-8,11-14,17-20,22-24,33-34H,9-10,15-16,21H2,1-6H3,(H,41,43)(H,42,44)/q+1/t33-,34-/m0/s1
• InChIKey: JHYYZSSYRCYSCI-HEVIKAOCSA-N
• XLogP: 9.21
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.84
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate (CID 123776452) is tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cccc4c(-c5cnc([C@@H]6CCC=[N+]6C(=O)OC(C)(C)C)[nH]5)cccc34)cc2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate?

The InChIKey is JHYYZSSYRCYSCI-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H45N6O4/c1-39(2,3)49-37(47)45-21-9-15-33(45)35-41-23-31(43-35)26-19-17-25(18-20-26)27-11-7-13-29-28(27)12-8-14-30(29)32-24-42-36(44-32)34-16-10-22-46(34)38(48)50-40(4,5)6/h7-8,11-14,17-20,22-24,33-34H,9-10,15-16,21H2,1-6H3,(H,41,43)(H,42,44)/q+1/t33-,34-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate?

tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate has a molecular weight of 673.84 g/mol, XLogP of 9.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-1-yl]-1H-imidazol-2-yl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate is sourced from PubChem (CID 123776452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).