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

C53H59F2N5O5 — CID 160891472

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

methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6R)-5-[(2S)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (PubChem CID 160891472) has the molecular formula C53H59F2N5O5 and a molecular weight of 884.08 g/mol. Its IUPAC name is methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6R)-5-[(2S)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6R)-5-[(2S)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 160891472
• Molecular Formula: C53H59F2N5O5
• Molecular Weight: 884.08 g/mol
• Exact Mass: 883.45
• IUPAC Name: methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6R)-5-[(2S)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• SMILES: CCC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)ccc2-3)C1)C(C)C
• InChI: InChI=1S/C53H59F2N5O5/c1-7-46(61)58-48(29(4)5)51(64)59-27-52(16-17-52)25-45(59)43-23-35(26-56-43)32-10-14-38-37-13-9-31(20-40(37)53(54,55)41(38)21-32)30-11-15-42-34(18-30)22-44(57-42)49-33-8-12-36(19-33)60(49)50(63)39(28(2)3)24-47(62)65-6/h9-11,13-15,18,20-21,26,28-29,33,36,39,45,48-49H,7-8,12,16-17,19,22-25,27H2,1-6H3,(H,58,61)/t33-,36+,39-,45+,48-,49-/m0/s1
• InChIKey: SOIBZNYLSVKUJT-KXTVHKQMSA-N
• XLogP: 9.44
• TPSA: 120.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.08
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6R)-5-[(2S)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (CID 160891472) is methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6R)-5-[(2S)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6R)-5-[(2S)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is CCC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)ccc2-3)C1)C(C)C.

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

The InChIKey is SOIBZNYLSVKUJT-KXTVHKQMSA-N. The full InChI is InChI=1S/C53H59F2N5O5/c1-7-46(61)58-48(29(4)5)51(64)59-27-52(16-17-52)25-45(59)43-23-35(26-56-43)32-10-14-38-37-13-9-31(20-40(37)53(54,55)41(38)21-32)30-11-15-42-34(18-30)22-44(57-42)49-33-8-12-36(19-33)60(49)50(63)39(28(2)3)24-47(62)65-6/h9-11,13-15,18,20-21,26,28-29,33,36,39,45,48-49H,7-8,12,16-17,19,22-25,27H2,1-6H3,(H,58,61)/t33-,36+,39-,45+,48-,49-/m0/s1.

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

methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6R)-5-[(2S)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate has a molecular weight of 884.08 g/mol, XLogP of 9.44, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6R)-5-[(2S)-3-methyl-2-(propanoylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 160891472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).