tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C36H38FN3O5 — CID 160876837

About tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 160876837) has the molecular formula C36H38FN3O5 and a molecular weight of 611.71 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• PubChem CID: 160876837
• Molecular Formula: C36H38FN3O5
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.28
• IUPAC Name: tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• SMILES: CC(=O)Nc1ccc(-c2[nH]c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)cc3c2F)cc1
• InChI: InChI=1S/C36H38FN3O5/c1-22(41)38-26-15-13-25(14-16-26)34-33(37)28-19-23(12-17-29(28)39-34)20-31(42)30-11-8-18-40(30)35(44)27(24-9-6-5-7-10-24)21-32(43)45-36(2,3)4/h5-7,9-10,12-17,19,27,30,39H,8,11,18,20-21H2,1-4H3,(H,38,41)/t27-,30+/m1/s1
• InChIKey: SMMUGNGCHOWYAA-OFSOJUDTSA-N
• XLogP: 6.55
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The IUPAC name of tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 160876837) is tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

What is the SMILES notation for tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The canonical SMILES for tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is CC(=O)Nc1ccc(-c2[nH]c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)cc3c2F)cc1.

What is the InChIKey of tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The InChIKey is SMMUGNGCHOWYAA-OFSOJUDTSA-N. The full InChI is InChI=1S/C36H38FN3O5/c1-22(41)38-26-15-13-25(14-16-26)34-33(37)28-19-23(12-17-29(28)39-34)20-31(42)30-11-8-18-40(30)35(44)27(24-9-6-5-7-10-24)21-32(43)45-36(2,3)4/h5-7,9-10,12-17,19,27,30,39H,8,11,18,20-21H2,1-4H3,(H,38,41)/t27-,30+/m1/s1.

What are the key properties of tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 611.71 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 160876837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).