tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate

C131H155F12N19O17 — CID 160729871

About tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate

tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 160729871) has the molecular formula C131H155F12N19O17 and a molecular weight of 2495.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 160729871
• Molecular Formula: C131H155F12N19O17
• Molecular Weight: 2495.77 g/mol
• Exact Mass: 2494.17
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCC(F)(F)C5)[nH]4)c4c3C3(CCOCC3)CC4)cc2)[nH]1.CCOC(C)=O.COC(=O)C[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c3C3(CCOCC3)CC4)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.FC1(F)CN[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC(F)(F)CN6)[nH]5)c5c4C4(CCOCC4)CC5)cc3)[nH]2)C1
• InChI: InChI=1S/C48H57F4N7O7.C39H43F4N5O3.C33H34F4N6O.C7H13NO4.C4H8O2/c1-26(2)33(19-38(60)64-5)43(61)58-24-47(49,50)20-36(58)41-53-22-34(55-41)29-9-7-28(8-10-29)30-11-12-31(32-13-14-46(39(30)32)15-17-66-18-16-46)35-23-54-42(56-35)37-21-48(51,52)25-59(37)44(62)40(27(3)4)57-45(63)65-6;1-36(2,3)51-35(49)48-22-39(42,43)19-31(48)34-45-20-29(46-34)24-6-4-23(5-7-24)26-8-9-27(28-11-12-37(32(26)28)14-16-50-17-15-37)30-21-44-33(47-30)25-10-13-38(40,41)18-25;34-32(35)13-24(40-17-32)29-38-15-26(42-29)20-3-1-19(2-4-20)21-5-6-22(23-7-8-31(28(21)23)9-11-44-12-10-31)27-16-39-30(43-27)25-14-33(36,37)18-41-25;1-4(2)5(6(9)10)8-7(11)12-3;1-3-6-4(2)5/h7-12,22-23,26-27,33,36-37,40H,13-21,24-25H2,1-6H3,(H,53,55)(H,54,56)(H,57,63);4-9,20-21,25,31H,10-19,22H2,1-3H3,(H,44,47)(H,45,46);1-6,15-16,24-25,40-41H,7-14,17-18H2,(H,38,42)(H,39,43);4-5H,1-3H3,(H,8,11)(H,9,10);3H2,1-2H3/t33-,36-,37-,40?;25-,31-;24-,25-;5-;/m0000./s1
• InChIKey: RUEQCEQYYYEXCE-QKFYDTJZSA-N
• XLogP: 25.00
• TPSA: 460.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2495.77
LogP ≤ 5	25.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate (CID 160729871) is tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCC(F)(F)C5)[nH]4)c4c3C3(CCOCC3)CC4)cc2)[nH]1.CCOC(C)=O.COC(=O)C[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c3C3(CCOCC3)CC4)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.FC1(F)CN[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC(F)(F)CN6)[nH]5)c5c4C4(CCOCC4)CC5)cc3)[nH]2)C1.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is RUEQCEQYYYEXCE-QKFYDTJZSA-N. The full InChI is InChI=1S/C48H57F4N7O7.C39H43F4N5O3.C33H34F4N6O.C7H13NO4.C4H8O2/c1-26(2)33(19-38(60)64-5)43(61)58-24-47(49,50)20-36(58)41-53-22-34(55-41)29-9-7-28(8-10-29)30-11-12-31(32-13-14-46(39(30)32)15-17-66-18-16-46)35-23-54-42(56-35)37-21-48(51,52)25-59(37)44(62)40(27(3)4)57-45(63)65-6;1-36(2,3)51-35(49)48-22-39(42,43)19-31(48)34-45-20-29(46-34)24-6-4-23(5-7-24)26-8-9-27(28-11-12-37(32(26)28)14-16-50-17-15-37)30-21-44-33(47-30)25-10-13-38(40,41)18-25;34-32(35)13-24(40-17-32)29-38-15-26(42-29)20-3-1-19(2-4-20)21-5-6-22(23-7-8-31(28(21)23)9-11-44-12-10-31)27-16-39-30(43-27)25-14-33(36,37)18-41-25;1-4(2)5(6(9)10)8-7(11)12-3;1-3-6-4(2)5/h7-12,22-23,26-27,33,36-37,40H,13-21,24-25H2,1-6H3,(H,53,55)(H,54,56)(H,57,63);4-9,20-21,25,31H,10-19,22H2,1-3H3,(H,44,47)(H,45,46);1-6,15-16,24-25,40-41H,7-14,17-18H2,(H,38,42)(H,39,43);4-5H,1-3H3,(H,8,11)(H,9,10);3H2,1-2H3/t33-,36-,37-,40?;25-,31-;24-,25-;5-;/m0000./s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate?

tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 2495.77 g/mol, XLogP of 25.00, 26 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[7-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-5-[7-[4-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,4'-oxane]-4-yl]-1H-imidazole;ethyl acetate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl (3S)-3-[(2S)-2-[5-[4-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[1,2-dihydroindene-3,4'-oxane]-4-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 160729871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).