methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C53H60F2N4O6 — CID 158593918

About methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158593918) has the molecular formula C53H60F2N4O6 and a molecular weight of 887.08 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 158593918
• Molecular Formula: C53H60F2N4O6
• Molecular Weight: 887.08 g/mol
• Exact Mass: 886.45
• IUPAC Name: methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4C[C@H](F)CN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3C3CCC3C4)cc2)C1)C(C)C
• InChI: InChI=1S/C53H60F2N4O6/c1-28(2)41(23-49(60)64-5)52(62)58-26-36(54)21-47(58)45-20-35(25-56-45)30-7-9-31(10-8-30)39-15-14-38(43-18-33-11-13-40(33)51(39)43)32-12-16-44-34(17-32)19-46(57-44)48-22-37(55)27-59(48)53(63)42(29(3)4)24-50(61)65-6/h7-10,12,14-17,25,28-29,33,36-37,40-42,47-48H,11,13,18-24,26-27H2,1-6H3/t33?,36-,37-,40?,41-,42-,47-,48-/m0/s1
• InChIKey: HUTYTYYLHWPUHG-YMEGBYHASA-N
• XLogP: 9.43
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.08
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 158593918) is methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4C[C@H](F)CN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3C3CCC3C4)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is HUTYTYYLHWPUHG-YMEGBYHASA-N. The full InChI is InChI=1S/C53H60F2N4O6/c1-28(2)41(23-49(60)64-5)52(62)58-26-36(54)21-47(58)45-20-35(25-56-45)30-7-9-31(10-8-30)39-15-14-38(43-18-33-11-13-40(33)51(39)43)32-12-16-44-34(17-32)19-46(57-44)48-22-37(55)27-59(48)53(63)42(29(3)4)24-50(61)65-6/h7-10,12,14-17,25,28-29,33,36-37,40-42,47-48H,11,13,18-24,26-27H2,1-6H3/t33?,36-,37-,40?,41-,42-,47-,48-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 887.08 g/mol, XLogP of 9.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158593918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).