methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate

C52H55F2N5O6 — CID 159943506

About methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 159943506) has the molecular formula C52H55F2N5O6 and a molecular weight of 884.04 g/mol. Its IUPAC name is methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 159943506
• Molecular Formula: C52H55F2N5O6
• Molecular Weight: 884.04 g/mol
• Exact Mass: 883.41
• IUPAC Name: methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: [C-]#[N+][C@H]1C[C@@H](C2=NC=C(c3ccc4c(c3)C(F)(F)c3cc(-c5ccc6c(c5)CC([C@@H]5[C@H]7CC[C@H](C7)N5C(=O)[C@@H](CC(=O)OC)C(C)C)=N6)ccc3-4)C2)N(C(=O)[C@H](CC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C52H55F2N5O6/c1-27(2)39(23-47(60)64-6)50(62)58-26-35(55-5)22-46(58)44-21-34(25-56-44)31-10-14-38-37-13-9-30(18-41(37)52(53,54)42(38)19-31)29-11-15-43-33(16-29)20-45(57-43)49-32-8-12-36(17-32)59(49)51(63)40(28(3)4)24-48(61)65-7/h9-11,13-16,18-19,25,27-28,32,35-36,39-40,46,49H,8,12,17,20-24,26H2,1-4,6-7H3/t32-,35-,36+,39+,40-,46-,49-/m0/s1
• InChIKey: OBEPKLVMLLLQGD-MNCVNJAFSA-N
• XLogP: 9.23
• TPSA: 122.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.04
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate (CID 159943506) is methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate is [C-]#[N+][C@H]1C[C@@H](C2=NC=C(c3ccc4c(c3)C(F)(F)c3cc(-c5ccc6c(c5)CC([C@@H]5[C@H]7CC[C@H](C7)N5C(=O)[C@@H](CC(=O)OC)C(C)C)=N6)ccc3-4)C2)N(C(=O)[C@H](CC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is OBEPKLVMLLLQGD-MNCVNJAFSA-N. The full InChI is InChI=1S/C52H55F2N5O6/c1-27(2)39(23-47(60)64-6)50(62)58-26-35(55-5)22-46(58)44-21-34(25-56-44)31-10-14-38-37-13-9-30(18-41(37)52(53,54)42(38)19-31)29-11-15-43-33(16-29)20-45(57-43)49-32-8-12-36(17-32)59(49)51(63)40(28(3)4)24-48(61)65-7/h9-11,13-16,18-19,25,27-28,32,35-36,39-40,46,49H,8,12,17,20-24,26H2,1-4,6-7H3/t32-,35-,36+,39+,40-,46-,49-/m0/s1.

What are the key properties of methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 884.04 g/mol, XLogP of 9.23, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[(2S,4S)-2-[4-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-3H-pyrrol-2-yl]-4-isocyanopyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159943506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).