methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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

C52H57F2N5O6 — CID 149336139

About methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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 149336139) has the molecular formula C52H57F2N5O6 and a molecular weight of 886.05 g/mol. Its IUPAC name is methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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: 149336139
• Molecular Formula: C52H57F2N5O6
• Molecular Weight: 886.05 g/mol
• Exact Mass: 885.43
• IUPAC Name: methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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: COC(=O)C[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(C5=CN=C([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)CO)C(C)C)C5)ccc3-4)cc2C1)C(C)C
• InChI: InChI=1S/C52H57F2N5O6/c1-27(2)38(22-46(62)65-5)49(63)59-35-10-6-32(17-35)48(59)43-20-33-16-29(9-13-41(33)56-43)30-7-11-36-37-12-8-31(19-40(37)52(53,54)39(36)18-30)34-21-42(55-24-34)44-23-51(14-15-51)26-58(44)50(64)47(28(3)4)57-45(61)25-60/h7-9,11-13,16,18-19,24,27-28,32,35,38,44,47-48,60H,6,10,14-15,17,20-23,25-26H2,1-5H3,(H,57,61)/t32-,35+,38-,44-,47-,48-/m0/s1
• InChIKey: YDGUGDYSKDRNDF-WQAHXGPHSA-N
• XLogP: 8.02
• TPSA: 140.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.05
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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 149336139) is methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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 COC(=O)C[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(C5=CN=C([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)CO)C(C)C)C5)ccc3-4)cc2C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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 YDGUGDYSKDRNDF-WQAHXGPHSA-N. The full InChI is InChI=1S/C52H57F2N5O6/c1-27(2)38(22-46(62)65-5)49(63)59-35-10-6-32(17-35)48(59)43-20-33-16-29(9-13-41(33)56-43)30-7-11-36-37-12-8-31(19-40(37)52(53,54)39(36)18-30)34-21-42(55-24-34)44-23-51(14-15-51)26-58(44)50(64)47(28(3)4)57-45(61)25-60/h7-9,11-13,16,18-19,24,27-28,32,35,38,44,47-48,60H,6,10,14-15,17,20-23,25-26H2,1-5H3,(H,57,61)/t32-,35+,38-,44-,47-,48-/m0/s1.

What are the key properties of methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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 886.05 g/mol, XLogP of 8.02, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(6S)-5-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]-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 149336139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).