methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride

C101H120Cl4F4N12O14 — CID 160984572

About methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride

methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride (PubChem CID 160984572) has the molecular formula C101H120Cl4F4N12O14 and a molecular weight of 1943.94 g/mol. Its IUPAC name is methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride.

Molecular Properties

• Compound Name: methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride
• PubChem CID: 160984572
• Molecular Formula: C101H120Cl4F4N12O14
• Molecular Weight: 1943.94 g/mol
• Exact Mass: 1940.77
• IUPAC Name: methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride
• SMILES: COC(=O)C[C@@H](CCOC(F)F)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)ccc3c2)[nH]1.COC(=O)N[C@@H](CCOC(F)F)C(C)=O.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@H]6CCC7(CC7)C6)[nH]5)ccc4c3)cc2)C1)C(C)C.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C50H56F2N6O7.C43H47N5O3.C8H13F2NO4.4ClH/c1-28(2)43(56-49(62)64-4)47(61)58-38-14-13-35(21-38)44(58)39-22-37(25-53-39)30-7-5-29(6-8-30)31-9-10-33-20-34(12-11-32(33)19-31)40-26-54-45(55-40)41-24-50(16-17-50)27-57(41)46(60)36(23-42(59)63-3)15-18-65-48(51)52;1-25(2)38(47-42(50)51-3)41(49)48-35-13-12-32(20-35)39(48)36-21-34(23-44-36)27-6-4-26(5-7-27)28-8-9-30-19-31(11-10-29(30)18-28)37-24-45-40(46-37)33-14-15-43(22-33)16-17-43;1-5(12)6(11-8(13)14-2)3-4-15-7(9)10;;;;/h5-12,19-20,25-26,28,35-36,38,41,43-44,48H,13-18,21-24,27H2,1-4H3,(H,54,55)(H,56,62);4-11,18-19,23-25,32-33,35,38-39H,12-17,20-22H2,1-3H3,(H,45,46)(H,47,50);6-7H,3-4H2,1-2H3,(H,11,13);4*1H/t35-,36+,38+,41-,43-,44-;32-,33-,35+,38-,39-;6-;;;;/m000..../s1
• InChIKey: IVKUWXTZYUWNSJ-XAJAWVRBSA-N
• XLogP: 20.21
• TPSA: 319.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.94
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride?

The IUPAC name of methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride (CID 160984572) is methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride.

What is the SMILES notation for methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride?

The canonical SMILES for methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride is COC(=O)C[C@@H](CCOC(F)F)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)ccc3c2)[nH]1.COC(=O)N[C@@H](CCOC(F)F)C(C)=O.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@H]6CCC7(CC7)C6)[nH]5)ccc4c3)cc2)C1)C(C)C.Cl.Cl.Cl.Cl.

What is the InChIKey of methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride?

The InChIKey is IVKUWXTZYUWNSJ-XAJAWVRBSA-N. The full InChI is InChI=1S/C50H56F2N6O7.C43H47N5O3.C8H13F2NO4.4ClH/c1-28(2)43(56-49(62)64-4)47(61)58-38-14-13-35(21-38)44(58)39-22-37(25-53-39)30-7-5-29(6-8-30)31-9-10-33-20-34(12-11-32(33)19-31)40-26-54-45(55-40)41-24-50(16-17-50)27-57(41)46(60)36(23-42(59)63-3)15-18-65-48(51)52;1-25(2)38(47-42(50)51-3)41(49)48-35-13-12-32(20-35)39(48)36-21-34(23-44-36)27-6-4-26(5-7-27)28-8-9-30-19-31(11-10-29(30)18-28)37-24-45-40(46-37)33-14-15-43(22-33)16-17-43;1-5(12)6(11-8(13)14-2)3-4-15-7(9)10;;;;/h5-12,19-20,25-26,28,35-36,38,41,43-44,48H,13-18,21-24,27H2,1-4H3,(H,54,55)(H,56,62);4-11,18-19,23-25,32-33,35,38-39H,12-17,20-22H2,1-3H3,(H,45,46)(H,47,50);6-7H,3-4H2,1-2H3,(H,11,13);4*1H/t35-,36+,38+,41-,43-,44-;32-,33-,35+,38-,39-;6-;;;;/m000..../s1.

What are the key properties of methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride?

methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride has a molecular weight of 1943.94 g/mol, XLogP of 20.21, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-5-(difluoromethoxy)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]pentanoate;methyl N-[(3S)-1-(difluoromethoxy)-4-oxopentan-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-[6-[2-[(6S)-spiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate;tetrahydrochloride is sourced from PubChem (CID 160984572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).