tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C40H49N7O7 — CID 66620662

About tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66620662) has the molecular formula C40H49N7O7 and a molecular weight of 739.87 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 66620662
• Molecular Formula: C40H49N7O7
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.37
• IUPAC Name: tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CC2(CC1c1ncc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C40H49N7O7/c1-24(2)33(45-37(49)51-6)36(48)47-23-40(52-18-19-53-40)20-32(47)35-42-22-30(44-35)28-15-11-26(12-16-28)25-9-13-27(14-10-25)29-21-41-34(43-29)31-8-7-17-46(31)38(50)54-39(3,4)5/h9-16,21-22,24,31-33H,7-8,17-20,23H2,1-6H3,(H,41,43)(H,42,44)(H,45,49)
• InChIKey: JWFGEKOIRIUZKT-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 164.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 66620662) is tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)NC(C(=O)N1CC2(CC1c1ncc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C.

What is the InChIKey of tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is JWFGEKOIRIUZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N7O7/c1-24(2)33(45-37(49)51-6)36(48)47-23-40(52-18-19-53-40)20-32(47)35-42-22-30(44-35)28-15-11-26(12-16-28)25-9-13-27(14-10-25)29-21-41-34(43-29)31-8-7-17-46(31)38(50)54-39(3,4)5/h9-16,21-22,24,31-33H,7-8,17-20,23H2,1-6H3,(H,41,43)(H,42,44)(H,45,49).

What are the key properties of tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 739.87 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66620662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).