methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate

C50H56F2N6O7 — CID 146750562

About methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate

methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate (PubChem CID 146750562) has the molecular formula C50H56F2N6O7 and a molecular weight of 891.03 g/mol. Its IUPAC name is methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate
• PubChem CID: 146750562
• Molecular Formula: C50H56F2N6O7
• Molecular Weight: 891.03 g/mol
• Exact Mass: 890.42
• IUPAC Name: methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](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](CCOC(F)F)NC(=O)OC)C5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C50H56F2N6O7/c1-28(2)38(23-43(59)63-3)46(60)57-27-50(16-17-50)24-42(57)45-54-26-41(55-45)34-12-11-32-19-31(9-10-33(32)20-34)29-5-7-30(8-6-29)36-22-40(53-25-36)44-35-13-14-37(21-35)58(44)47(61)39(56-49(62)64-4)15-18-65-48(51)52/h5-12,19-20,25-26,28,35,37-39,42,44,48H,13-18,21-24,27H2,1-4H3,(H,54,55)(H,56,62)/t35-,37+,38-,39-,42-,44-/m0/s1
• InChIKey: RNFOCZNUWOPWJI-RZSGRGNKSA-N
• XLogP: 8.70
• TPSA: 155.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.03
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate (CID 146750562) is methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate is COC(=O)C[C@H](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](CCOC(F)F)NC(=O)OC)C5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate?

The InChIKey is RNFOCZNUWOPWJI-RZSGRGNKSA-N. The full InChI is InChI=1S/C50H56F2N6O7/c1-28(2)38(23-43(59)63-3)46(60)57-27-50(16-17-50)24-42(57)45-54-26-41(55-45)34-12-11-32-19-31(9-10-33(32)20-34)29-5-7-30(8-6-29)36-22-40(53-25-36)44-35-13-14-37(21-35)58(44)47(61)39(56-49(62)64-4)15-18-65-48(51)52/h5-12,19-20,25-26,28,35,37-39,42,44,48H,13-18,21-24,27H2,1-4H3,(H,54,55)(H,56,62)/t35-,37+,38-,39-,42-,44-/m0/s1.

What are the key properties of methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate?

methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate has a molecular weight of 891.03 g/mol, XLogP of 8.70, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-4-(difluoromethoxy)-2-(methoxycarbonylamino)butanoyl]-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]-4-methylpentanoate is sourced from PubChem (CID 146750562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).