methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate

C50H53F2N5O6 — CID 162228794

About methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate

methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate (PubChem CID 162228794) has the molecular formula C50H53F2N5O6 and a molecular weight of 858.00 g/mol. Its IUPAC name is methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate
• PubChem CID: 162228794
• Molecular Formula: C50H53F2N5O6
• Molecular Weight: 858.00 g/mol
• Exact Mass: 857.40
• IUPAC Name: methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@@H](C)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@H](CC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2C1
• InChI: InChI=1S/C50H53F2N5O6/c1-26(2)36(22-44(59)63-5)48(61)56-25-49(14-15-49)23-42(56)46-53-24-41(55-46)30-8-12-35-34-11-7-29(19-37(34)50(51,52)38(35)20-30)28-9-13-39-32(17-28)21-40(54-39)45-31-6-10-33(18-31)57(45)47(60)27(3)16-43(58)62-4/h7-9,11-13,17,19-20,24,26-27,31,33,36,42,45H,6,10,14-16,18,21-23,25H2,1-5H3,(H,53,55)/t27-,31+,33-,36-,42+,45+/m1/s1
• InChIKey: GIZKQAXXQHDDIB-UGHIMASJSA-N
• XLogP: 8.96
• TPSA: 134.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.00
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate (CID 162228794) is methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate is COC(=O)C[C@@H](C)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@H](CC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2C1.

What is the InChIKey of methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate?

The InChIKey is GIZKQAXXQHDDIB-UGHIMASJSA-N. The full InChI is InChI=1S/C50H53F2N5O6/c1-26(2)36(22-44(59)63-5)48(61)56-25-49(14-15-49)23-42(56)46-53-24-41(55-46)30-8-12-35-34-11-7-29(19-37(34)50(51,52)38(35)20-30)28-9-13-39-32(17-28)21-40(54-39)45-31-6-10-33(18-31)57(45)47(60)27(3)16-43(58)62-4/h7-9,11-13,17,19-20,24,26-27,31,33,36,42,45H,6,10,14-16,18,21-23,25H2,1-5H3,(H,53,55)/t27-,31+,33-,36-,42+,45+/m1/s1.

What are the key properties of methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate?

methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate has a molecular weight of 858.00 g/mol, XLogP of 8.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2R)-4-methoxy-2-methyl-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 162228794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).