tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C42H47N7O6 — CID 86708730

About tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 86708730) has the molecular formula C42H47N7O6 and a molecular weight of 745.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 86708730
• Molecular Formula: C42H47N7O6
• Molecular Weight: 745.88 g/mol
• Exact Mass: 745.36
• IUPAC Name: tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H47N7O6/c1-24(2)36(47-40(52)54-6)39(51)49-23-31(50)20-35(49)38-44-21-32(45-38)26-11-9-25(10-12-26)27-13-14-29-19-30(16-15-28(29)18-27)33-22-43-37(46-33)34-8-7-17-48(34)41(53)55-42(3,4)5/h9-16,18-19,21-22,24,34-36H,7-8,17,20,23H2,1-6H3,(H,43,46)(H,44,45)(H,47,52)/t34-,35-,36-/m0/s1
• InChIKey: BDKLESTUPZCXTM-KVBYWJEESA-N
• XLogP: 7.58
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.88
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 86708730) is tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is BDKLESTUPZCXTM-KVBYWJEESA-N. The full InChI is InChI=1S/C42H47N7O6/c1-24(2)36(47-40(52)54-6)39(51)49-23-31(50)20-35(49)38-44-21-32(45-38)26-11-9-25(10-12-26)27-13-14-29-19-30(16-15-28(29)18-27)33-22-43-37(46-33)34-8-7-17-48(34)41(53)55-42(3,4)5/h9-16,18-19,21-22,24,34-36H,7-8,17,20,23H2,1-6H3,(H,43,46)(H,44,45)(H,47,52)/t34-,35-,36-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 745.88 g/mol, XLogP of 7.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86708730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).